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Vitamin D3

CAS: 67-97-0
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67-97-0

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1 Vitamin D3
2 cholecalciferol
3 Colecalciferol
4 Calciol
5 Oleovitamin D3

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hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group.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.

Molecular Formula C27H44O
Canonical SMILES
Isomeric SMILES
Molecular Weight 384.6000
InChIKey QYSXJUFSXHHAJI-YRZJJWOYSA-N
InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
XLogP 7.9000
ExactMass 384.3392
MonoisotopicMass 384.3392
TPSA 20.2000
Complexity 610.0000
Charge 0.0000
HBondDonorCount 1
HBondAcceptorCount 1
RotatableBondCount 6
HeavyAtomCount 28
IsotopeAtomCount 0
AtomStereoCount 5
DefinedAtomStereoCount 5
UndefinedAtomStereoCount 0
BondStereoCount 2
DefinedBondStereoCount 2
UndefinedBondStereoCount 0
CovalentUnitCount 1
PatentCount 99765
PatentFamilyCount 33622
LiteratureCount 74141