Vitamin D3
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Molecular Identity
Vitamin D3
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID: 5280795
Calciol is a hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. It has a role as a geroprotector and a human metabolite. It is a steroid hormone, a secondary alcohol, a seco-cholestane, a hydroxy seco-steroid and a member of D3 vitamins.
2D Structure
Properties
C27H44O
Molecular Formula
384.60
Molecular Weight
g/mol
384.3392
Exact Mass
Da
7.9
XLogP
Above Lipinski threshold
20.2
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
1
H-Bond Acceptors
610
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CIsomeric SMILES
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)CSynonyms(20)
Vitamin D3cholecalciferol67-97-0ColecalciferolCalciolOleovitamin D3RicketonArachitolDeparalTrivitanVigorsanDelsterolVigantolEbivitD3-Vigantol
Data from PubChem (NCBI)
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