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Alfacalcidol 100mg

CAT: 0628-A10051-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A10051-100Size:100 mg
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CAS Number
41294-56-8

Chemical Information

Alfacalcidol

Alfacalcidol is a member of the class of D3 vitamins that is calciol in which the hydrogen at the 1alpha position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism. It has a role as a bone density conservation agent. It is a diol, a seco-cholestane, a hydroxycalciol and a member of D3 vitamins. It is functionally related to a calciol.

CAS Number41294-56-8
PubChem CID5282181
IUPAC Nametrans-(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H44O2
Molecular Weight400.6
XLogP6.8
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity643
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
InChIKey
OFHCOWSQAMBJIW-AVJTYSNKSA-N
Chemical Structure
2D Structure
2D structure of Alfacalcidol
CAS: 41294-56-8
CID: 5282181
Formula: C27H44O2
MW: 400.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.6
XLogP36.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass400.334130642
Monoisotopic Mass400.334130642
Topological Polar Surface Area40.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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