AG00I644

32222-06-3 | (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol

AG00I644

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CAS Number	32222-06-3
Catalog Number	AG00I644(AGN-PC-0R7KFG)
Chemical Name	(1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
EC Number	250-963-8
IUPAC Name	(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
InChI	InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChI Key	GMRQFYUYWCNGIN-NKMMMXOESA-N
MDL Number	MFCD00867079
Molecular Formula	C27H44O3
Molecular Weight	416.6365
NSC Number	749776
SMILES	C=C1[C@H](C[C@@H](C/C1=C/C=C1/[C@@H]2CC[C@@H]([C@]2(CCC1)C)[C@@H](CCCC(C)(C)O)C)O)O
UNII	FXC9231JVH
Synonyms	1 alpha, 25-dihydroxy-20-epi-Vitamin D3, 1 alpha,25 Dihydroxyvitamin D3, 1 alpha,25-Dihydroxycholecalciferol, 1 alpha,25-Dihydroxyvitamin D3, 1,25 dihydroxy 20 epi Vitamin D3, 1,25 Dihydroxycholecalciferol, 1,25 Dihydroxyvitamin D3, 1,25(OH)2-20epi-D3, 1,25-dihydroxy-20-epi-Vitamin D3, 1,25-Dihydroxycholecalciferol, 1,25-Dihydroxyvitamin D3, 20-epi-1alpha,25-dihydroxycholecaliferol, Bocatriol, Calcijex, Calcitriol, Calcitriol KyraMed, Calcitriol Nefro, Calcitriol-Nefro, D3, 1 alpha,25-Dihydroxyvitamin, D3, 1,25-dihydroxy-20-epi-Vitamin, D3, 1,25-Dihydroxyvitamin, Decostriol, KyraMed, Calcitriol, MC 1288, MC-1288, MC1288, Osteotriol, Renatriol, Rocaltrol, Silkis, Sitriol, Soltriol, Tirocal, calcitriol, Rocaltrol, Calcijex, Topitriol, 32222-06-3, 1alpha,25-Dihydroxyvitamin D3, Silkis, Soltriol, 1alpha,25-Dihydroxycholecalciferol, Calcitriolum, Dihydroxyvitamin D3, 1,25-DHCC, 1,25-Dihydroxyvitamin D, 1,25-DIHYDROXYCHOLECALCIFEROL, Vectical, 1,25-Dihydroxyvitamin D3, 1alpha,25-Dihydroxyvitamin D, 1-alpha,25-Dihydroxyvitamin D3, Calcitriolum [INN-Latin], UNII-FXC9231JVH, 1alpha,25(OH)2D3, DN-101, 1,25-Dihydroxycholecaliferol, CCRIS 5522, Ro 21-5535, HSDB 3482, 1-alpha,25-Dihydroxycholecalciferol, EINECS 250-963-8, DN 101, CHEMBL846, Ro 215535, FXC9231JVH, Decostriol, 1,25-(OH)2D3, 1,25-(OH)2-D3, 1a,25-Dihydroxycholecalciferol, CHEBI:17823, 1-alpha-25-dihydroxyvitamin D3, vit D, (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol, U 49562, MFCD00867079, Vitamin D3, 1alpha, 25-Dihydroxy-, Cholecalciferol, 1-alpha,25-dihydroxy-, NCGC00161327-04, 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatriene-1alpha,3beta,25-triol, (1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, (5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1alpha,3beta,5Z,7E)-, 1,25-dihydroxy vitamin D3, Toptriol, (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol, MC1288, (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol, (5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol, MC-1288, 1alpha,25-dihydroxyvitamin D3 / 1alpha,25-dihydroxycholecalciferol / calcitriol, Calcitriol (Rocaltrol), SMR000466393, 1,25 (OH)2 D3, dihydroxy-vitamin D3, 1|A,25-Dihydroxyvitamin D3, Cholecalci, Asentar, Panbonis, 1,25 Dihydroxycholecalciferol, 1,25 DIHYDROXY VITAMIN D3, 1.alpha.,25-dihydroxycholecalciferol, 1 alpha,25-Dihydroxyvitamin D3, 1alpha 25-dihydroxycholecalciferol, Calcitriol [USAN:INN:BAN:JAN], Rocaltrol (TN), (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol, 1,25(OH)2-20epi-D3, 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, CPD000466393, 1,25-dihydroxy-20-epi-Vitamin D3, Calcitriol [USAN:USP:INN:BAN:JAN], Calcitriol-(Rocaltrol), PubChem18818, PubChem19327, 1db1, 20-epi-1alpha,25-dihydroxycholecaliferol, AC1NQX1S, Spectrum5_002061, DSSTox_CID_2722, Synthetic vitamin D analog, 25-dihydroxycholecalciferol, SCHEMBL3245, DSSTox_RID_76700, 1a,25-Dihydroxyvitamin D3, 1alpha,25(OH)2-D3, DSSTox_GSID_22722, BSPBio_001287, Calcitriol (JAN/USP/INN), MLS000759536, MLS001424122, BML2-E03, GTPL2779, (1S,3R,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol, DTXSID5022722, BCBcMAP01_000160, CHEBI:93988, Cas Number 32222-06-3, GMRQFYUYWCNGIN-NKMMMXOESA-N, ZX-AFC000310, BCPP000304, HMS1361A09, HMS1791A09, HMS1989A09, HMS2051F06, HMS2089N03, HMS2232D18, HMS3402A09, (1R,3S,Z)-5-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol, ACT06832, 1a,25-(OH)2D3, Tox21_111988, BDBM50200182, LMST03020258, NSC749776, s1466, 1-alpha,-1,25-Dihydroxyvitamin D3, (5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1-alpha,3-beta,25-triol, AKOS015961898, ZINC100015048, AC-1859, BCP9000474, CCG-101001, CD-2027, CS-0388, DB00136, NC00251, NSC-749776, Ro-215535, 1,25(OH2)D3, IDI1_033757, 1,25(OH)2D3 & CD4, NCGC00161327-01, Ro-21-5535, 1.alpha.,25-Dihydroxyvitamin D(sub 3), BC208534, HY-10002, LS-53093, RO215535, SC-17020, CAS-32222-06-3, 1,25D3, C01673, D00129, W-5161, 62019-EP2292592A1, 62019-EP2298772A1, 62019-EP2308828A2, 62019-EP2308839A1, AB00639957-06, AB00639957_07, 1alpha,25-Dihydroxyvitamin D3, >=99% (HPLC), 222C063, SR-01000759361, SR-01000946978, 1alpha,25-Dihydroxyvitamin D3, >=97.0% (HPLC), SR-01000759361-4, SR-01000946978-1, 1.Alpha.,25-Dihydroxy-26,27-hexadeuterovitamin D3, BRD-K27316855-001-06-7, BRD-K27316855-001-19-0, (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol, Calcitriol, European Pharmacopoeia (EP) Reference Standard, (1?,3?,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (5Z,10-secocholesta-5,7,10(19)-triene-1.alpha.,3.beta.,25-triol, 9,10-seco(5Z,7E)-5,7,10(19)-cholestatriene-1alpha, 3beta, 25-triol, (1S,3R,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta,.5Z,7E)-, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta,.5Z,7E)- & CD4, (1R,3S)-5-{2-[(1R,3aS,7aR)-1-((R)-5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol, (1R,3S,Z)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol, cholecalciferol, luteolin, Osteotriol, Bocatriol, Renatriol, Sitriol, Tirocal, Calcitriol Nefro, Calcitriol-Nefro, Calcitriol KyraMed, KyraMed, Calcitriol, Calcitriol; Vitamin D3, 1 25-Dihydroxyvitamin D, D0G2KU, D0T2PL, 1 25-Dihydroxyvitamin D3, 1,25 Dihydroxyvitamin D3, 1alpha 25-(OH)2D3, D3, 1,25-Dihydroxyvitamin, 1 25-Dihydroxycholecalciferol, 1alpha 25-Dihydroxyvitamin D3, 1 alpha,25 Dihydroxyvitamin D3, 1alpha,25 dihydroxyvitamin D(3), Calcitriol [USAN:BAN:INN:JAN], D3, 1 alpha,25-Dihydroxyvitamin, C27H44O3, 1 alpha,25-Dihydroxycholecalciferol, 1,25 dihydroxy 20 epi Vitamin D3, C27-H44-O3, CB11406, CID5280453, CS-O-06153, D3, 1,25-dihydroxy-20-epi-Vitamin, MC 1288, 1,25(OH)2D3, Calcitriol (chemotherapy-induced alopecia), 1 alpha, 25-dihydroxy-3-epi-vitamin D3, 1 alpha, 25-dihydroxy-20-epi-Vitamin D3, B2141, C3078, C097949, C118756, D002117, (3beta 5Z7E)-910-Secocholesta-5710(19)-trienetriol, 1alpha,25-Dihydroxyvitamin D3, 99% - 2.5mg 2.5mg, Calcitriol (chemotherapy-induced alopecia), Cytotech Labs, 1?,25-Dihydroxyvitamin D3; 1?,25-Dihydroxycholecalciferol, Calcitriol (API-31543, drug-induced alopecia), Cytotech Labs, 9,10-Secocholesta-5,6,10(19)-triene-1.alpha.,3.beta.,25-triol, (1-alpha,3-beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol(1.alpha.,3.beta.,5Z,7E)-, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta.,5Z,7E)-, 910-Secocholesta-5710(19)-triene-1325-triol (1alpha 3beta 5Z7E)-(9CI), 1,3-ciclohexanediol, 4-metileno-5-[(2E)-2-[(1R, 3aS, 7aS)-octahidro-1-[(1R)-5-hidroxi-1,5-dimetilhexil]-7a-metil-4H-inden-4-iliden]etilideno]-, (1R, 3S, 5Z)-, 491-70-3, 66772-14-3, 9,10-Secocholesta-5, 7,10 (19)-trieno-,3,25-triol 1, (1.alfa., 3.beta., 5Z, 7E)-(9CI), VDX,

Complexity	688
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	2
Exact Mass	416.329g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	416.646g/mol
Monoisotopic Mass	416.329g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	60.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅰ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

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