AG00857B

103909-75-7 | 22-Oxacalcitriol

AG00857B

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CAS Number	103909-75-7
Catalog Number	AG00857B(AGN-PC-0OSOGZ)
Chemical Name	22-Oxacalcitriol
IUPAC Name	(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
InChI	InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
InChI Key	DTXXSJZBSTYZKE-ZDQKKZTESA-N
MDL Number	MFCD00871502
Molecular Formula	C26H42O4
Molecular Weight	418.6093
SMILES	O[C@@H](C[C@H](O)C/1=C)CC1=CC=C2[C@@](CC[C@]3([H])[C@H](C)OCCC(C)(C)O)([H])[C@]3(C)CCC2
UNII	N2UJM5NBF6
Synonyms	1,25-dihydroxy-22-oxavitamin D3, 22-oxa-1,25-dihydroxyvitamin D3, 22-oxa-calcitriol, 22-oxacalcitriol, maxacalcitol, maxacalcitriol, Oxarol, Maxacalcitol, 22-Oxacalcitriol, 103909-75-7, Prezios, 22-oxa-calcitriol, 1alpha,25-Dihydroxy-22-oxavitamin D3, UNII-N2UJM5NBF6, 22-Oxacalcitrol, 22-Oxa-1,25-dihydroxyvitamin D3, maxacalcitriol, Sch 209579, Sch-209579, N2UJM5NBF6, MC 1275, Oxarol, (5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol, 1alpha,25-dihydroxy-22-oxavitamin D3 / 1alpha,25-dihydroxy-22-oxacholecalciferol, (+)-(5Z,7E,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol, (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol, (1s,3r,5z,7e,14beta,17alpha,20s)-20-(3-Hydroxy-3-Methylbutoxy)-9,10-Secopregna-5,7,10-Triene-1,3-Diol, (1S-(1alpha(R*),3abeta,4E(1S*,3R*,5Z),7aalpha))-4-Methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidiene)ethylidene-1,3-cyclohexanediol, 1,3-Cyclohexanediol, 4-methylene-5-((2E)-((1S,3aS,7aS)-octahydro-1-((1S)-1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3S,5Z)-, 1,3-Cyclohexanediol, 4-methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1S-(1alpha(R*),3abeta,4E(1S*,3R*,5Z),7aalpha))-, Prezios (TN), Maxacalcitol [USAN], Maxacalcitol [USAN:INN], NCGC00183596-01, 1,25-Dihydroxy-22-oxavitamin D3, 22-Oxa-1,25(OH)2D3, Oxarol (TN), PubChem18826, AC1O4QO2, SCHEMBL2745, DSSTox_CID_28574, DSSTox_RID_82846, DSSTox_GSID_48648, CHEMBL333950, GTPL2784, Maxacalcitol (JAN/USAN/INN), DTXSID4048648, CHEBI:31801, 22-oxa-1alpha,25(OH)2D3, DTXXSJZBSTYZKE-ZDQKKZTESA-N, ZINC4474617, Tox21_113001, BDBM50124417, LMST03020060, MFCD00871502, AKOS005145563, AC-8888, AN-7575, CS-0392, MC-1275, BC220511, HY-32339, LS-56805, SC-73537, CAS-103909-75-7, X7259, D01098, W-5184, 909M757, (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol, (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methyl-butoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol, (1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol, (1R,3S,Z)-5-(2-((1S,3aS,7aS,E)-1-((S)-1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol, Maxacalcitol-D6, D05BTM, C26H42O4, ACN-040080, C26-H42-O4, CB10271, CID6398761, A3584, B1313, OCT, C051883, (+)-(5Z,7E)-(1S,3R,20S)-20-(3-Hydroxy-3-methylbutyloxy)-9,10-secopregna-5,7,10(19)-triene-1,3-diol, (+)-(5Z,7E,20S)-20alpha-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10(19)-trien-1alpha,3-beta-diol, MCZ,

Complexity	691
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	2
Exact Mass	418.308g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	418.618g/mol
Monoisotopic Mass	418.308g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	69.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H361
Packing Group	Ⅲ
Precautionary statements	P281-P301+P310
UN Code	UN 2811

Certificate of Analysis

Lot Number