Calcifediol

(1S)-3-[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

Also Known As: Calcifediol|Calderol|Calcidiol|Dedrogyl|Diaverene|Calcifediol hydrate|25-hydroxyvitamin D3|CBiol_001814|KBioGR_000131|KBioSS_000131|Calcifediol [USAN:INN:BAN]|KBio2_000131|KBio2_002699|KBio2_005267|KBio3_000261|KBio3_000262|Bio1_000100|Bio1_000589|Bio1_001078|Bio2_000131|Bio2_000611|Calcifediol [USAN:USP:INN:BAN]|25-Hydroxycholecalciferol monohydrate|U 32070 E|(1S)-3-[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|(1S,3Z)-3-[(2E)-2-[(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|9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, monohydrate, (3.beta.,5Z,7E)-|(1S)-3-[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-methylene-1-cyclohexanol|(1S,3E)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

Molecular Formula	C27H44O2
Molecular Weight	400.33414 g/mol
LogP	6.2
Topological Polar Surface Area	40.5 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	2
Rotatable Bonds	6
Exact Mass	400.33414
Monoisotopic Mass	400.33414
Heavy Atoms	29
Complexity	655.0

Chemical Identifiers

CAS Number	63283-36-3
SMILES	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C
InChIKey	JWUBBDSIWDLEOM-DLBXBJKMSA-N