AG01CPBA

63283-36-3 | 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, monohydrate,(3b,5Z,7E)-

AG01CPBA

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CAS Number	63283-36-3
Catalog Number	AG01CPBA(AGN-PC-0T7RYN)
Chemical Name	9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, monohydrate,(3b,5Z,7E)-
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;hydrate
InChI	InChI=1S/C27H44O2.H2O/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;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1
InChI Key	WRLFSJXJGJBFJQ-WPUCQFJDSA-N
MDL Number	MFCD08600001
Molecular Formula	C27H46O3
Molecular Weight	418.6523
SMILES	O[C@@H]1C/C(C(CC1)=C)=C/C=C2C3CC[C@H]([C@@H](CCCC(C)(O)C)C)[C@@]3(C)CCC/2.[H]O[H]
UNII	P6YZ13C99Q
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 monohydrate, Calcifediol (monohydrate), 63283-36-3, UNII-P6YZ13C99Q, P6YZ13C99Q, Dedrogyl, Diaverene, Calcifediol hydrate, (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 hydrate, Calderol (TN), U-32070E, C27H44O2.H2O, Calcifediol [USAN:USP:INN:BAN], 25-Hydroxyvitamin D3 monohydrate, Vitamin D3 25-hydroxy monohydrate, Calcifediol (USP/INN), AC1O5V7N, SCHEMBL63580, CHEMBL3544909, 25-OH-VD3, (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;hydrate, 2298AH, ABP000386, HY-32351A, AKOS025312293, CS-0847, AN-16064, BC204154, 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol monohydrate, (3beta,5Z,7E)-, 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, monohydrate, (3beta,5Z,7E)-, U-32,070E, D00122, W-5377, I14-1324, Calcifediol/calcidiol, 25-hydroxycholecalcifer,Didrogyl,Hidroferol, (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 hydrate, (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 hydrate, Calcifediol, Calcidiol, Calderol, Rayaldee, Calcifediol [USAN:INN:BAN], 25-Hydroxycholecalciferol monohydrate, C27-H44-O2.H2-O, CID6441383, U 32070 E, 2558H, 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, monohydrate, (3.beta.,5Z,7E)-, 19356-17-3,

Complexity	655
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	2
Exact Mass	418.345g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	418.662g/mol
Monoisotopic Mass	418.345g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	41.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H300+H310+H330-H372
Packing Group	Ⅱ
Precautionary statements	P260-P262-P280-P302+P352+P310-P304+P340+P310
UN Code	UN 2811

Certificate of Analysis

Lot Number