AG003AAK

19356-17-3 | (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

AG003AAK

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CAS Number	19356-17-3
Catalog Number	AG003AAK(AGN-PC-0QM5Y0)
Chemical Name	(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
IUPAC Name	(1S,3Z)-3-[(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-methylidenecyclohexan-1-ol
InChI	InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
InChI Key	JWUBBDSIWDLEOM-DTOXIADCSA-N
MDL Number	MFCD08600001
Molecular Formula	C27H44O2
Molecular Weight	400.6371
SMILES	CC(C)(O)CCC[C@@H](C)[C@H]([C@@](CCC3)2C)CC[C@@]2([H])/C3=C/C=C1C[C@@H](O)CCC1=C
UNII	T0WXW8F54E
Synonyms	25 Hydroxycholecalciferol, 25 Hydroxycholecalciferol Monohydrate, 25 Hydroxyvitamin D 3, 25 Hydroxyvitamin D3, 25-Hydroxycholecalciferol, 25-Hydroxycholecalciferol Monohydrate, 25-Hydroxyvitamin D 3, 25-Hydroxyvitamin D3, Anhydrous, Calcifediol, Calcidiol, Calcifediol, Calcifediol Anhydrous, Calcifediol, (3 alpha,5Z,7E)-Isomer, Calcifediol, (3 beta,5E,7E)-Isomer, Calderol, Dedrogyl, Hidroferol, Monohydrate, 25-Hydroxycholecalciferol, Calcifediol, Calcidiol, 25-hydroxyvitamin D3, 25-Hydroxycholecalciferol, Hidroferol, 19356-17-3, Calcifediol anhydrous, Didrogyl, 25-Hydroxyvitamin D, Calcifediolum, Calderol, Rayaldee, Ro 8-8892, 5,6-cis-25-Hydroxyvitamin D3, Cholecalciferol, 25-hydroxy-, UNII-T0WXW8F54E, Calcifidiol, Delakmin, Dedrogyl, T0WXW8F54E, (3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol, CHEBI:17933, Calcifediolum [INN-Latin], MFCD00867077, 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL, NCGC00161326-04, (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol, (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol, 63283-36-3, VDY, U-32070E, 25-hydroxyvitamin D3 / 25-hydroxycholecalciferol / calcidiol, 25-Hydroxycholecalciferol monohydrate, 25-Hydroxycholescalciferol, 9,10-Secocholesta-5,7,10(19)-triene-3beta,25-diol, Rovimix Hy-D, Calcifediol [INN], 25-Hydroxy vitamin D3, (3b,5Z,7E)- 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, Hy-D, (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol, 36149-00-5, 25-(OH)Vitamin D3, 5,6-trans-25-Hydroxycholescalciferol, Ryaldee, BML2-E02, (5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol, 25(OH)D3, EINECS 242-990-9, PubChem18824, U 32070E, AC1NR2WF, (5Z,7E)-9,10-Seco-5,7,10(19)-cholestatrien-3beta,25-diol, 5,6-trans-9,10-Seco-5,7,10(19)-cholestatrien-3beta,25-diol, Spectrum5_001931, DSSTox_CID_2721, 25-hydroxy-cholecalciferol, Vitamin D, 25-hydroxy-, SCHEMBL3296, CHEMBL1040, DSSTox_RID_76699, Calcidiol;Didrogyl;Hidroferol, DSSTox_GSID_22721, BSPBio_001411, (3S,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol, GTPL6921, DTXSID0022721, CHEBI:94743, JWUBBDSIWDLEOM-DTOXIADCSA-N, BCPP000306, DM100, HMS1361G13, HMS1791G13, HMS1989G13, HMS2089L21, HMS3402G13, 25-Hydroxyvitamin D3, ca. 90%, ACT06833, ZINC4474414, Tox21_111987, (3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol, 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3beta,5Z,7E)-, LMST03020246, s1469, AKOS015965097, BCP9000472, CS-0800, DB00146, IDI1_033881, NCGC00161326-01, BC219279, HY-32351, AB2000120, CAS-19356-17-3, ST2407990, 25-Hydroxycholecalciferol, >=98% (HPLC), C01561, W-5159, AB01275461-01, AB01275461_02, 356C173, SR-05000001468, SR-05000001468-1, W-201718, 25-Hydroxyvitamin D3 monohydrate, >=99.0% (HPLC), 9,10-Secocholesta-5,7,10(19)-triene-3b,25-diol, BRD-K77175907-001-01-5, B91135EC-8937-4D8B-A533-CCD82F33C1B0, Calcifediol, European Pharmacopoeia (EP) Reference Standard, (3|A,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3beta,25-diol, 25-Hydroxyvitamin D3 solution, 100 mug/mL in ethanol, 98% (CP), 25-Hydroxyvitamin D3 solution, 5 mug/mL in ethanol, 98% (CP), 25-Hydroxyvitamin D3 solution, 50 mug/mL in ethanol, 98% (CP), Calcifediol, United States Pharmacopeia (USP) Reference Standard, (3S,5Z,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-3,25-diol, 9,10-Secocholesta-5,7,10(19)-triene-1,25-diol, (3.beta,.5Z,7E)-, (?R,1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-?,?,?,7a-tetramethyl-1H-indene-1-pentanol, (1S,3Z)-3-[(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-cyclohexanol, (S,Z)-3-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexanol, (S,Z)-3-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexan-1-ol, 25-Hydroxyvitamin D3 solution, 100 mug/mL in ethanol, ampule of 1 mL, certified reference material, 25-Hydroxyvitamin D3 solution, 5 mug/mL in ethanol, ampule of 1 mL, certified reference material, 64719-49-9, Diaverene, Calcifediol-D6, Calcifediol hydrate, Anhydrous, Calcifediol, 25 Hydroxyvitamin D3, 25 Hydroxyvitamin D 3, 25-Hydroxyvitamin D 3, 25 Hydroxycholecalciferol, 25-hydroxyergocalciferol-, D02VPX, Cholecalciferol 25-hydroxy-, UNII-P6YZ13C99Q, Calcifediol [USAN:INN:BAN], 25-HCC, 25(OH)D, 5 6-cis-25-Hydroxyvitamin D3, 25-Hydroxyvitamin D3 monohydrate, C27H44O2.H2O, 5,6-trans-25-Hydroxyvitamin D3, C27H44O2, Calcifediol [USAN:USP:INN:BAN], 25-Hydroxy-5,6-trans-vitamin D3, EINECS 252-891-2, 25 Hydroxycholecalciferol Monohydrate, 5,6-trans-25-Hydroxycholecalciferol, C27-H44-O2.H2-O, Calcifediol, 98% - 10MG 10mg, 1,25-DIHYDROXYCHOLECALCIFEROL, 25-Hydroxy-5,6-trans-cholecalciferol, Monohydrate, 25-Hydroxycholecalciferol, C27-H44-O2, Calcifediol, (3 beta,5E,7E)-Isomer, CB11410, CID5283731, U 32070 E, 25-Hydroxycholecalciferol (Calcifediol), Calcifediol, (3 alpha,5Z,7E)-Isomer, B1056, B2140, C104450, D002112, 9,10-Secocholesta-5,7,10(19)-triene-3.beta.,25-diol, (3beta,5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (5E,7E)-9,10-Seco-5,7,10(19)-cholestatrien-3beta,25-diol, 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3.beta.,5Z,7E)-, 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, monohydrate, (3.beta.,5Z,7E)-, (1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol, 1h-indeno-1-pentanol, 4-[(2z)-2-[(5s)-5-hidroxi-2-metilenciclohexilideno]etilideno]octahidro-?,?,?,7a-tetrametil-, (?r,1r,3as,4e,7ar)-, 78782-98-6,

Complexity	655
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	2
Exact Mass	400.334g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	400.647g/mol
Monoisotopic Mass	400.334g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	40.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H317-H319
Packing Group	Ⅱ
Precautionary statements	P280-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

Lot Number