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(24R) -24-Hydroxycalcitriol

CAT: 0024-sc-490654Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-490654Size:1 mg
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CAS Number
56142-94-0

Chemical Information

Calcitetrol

Calcitetrol is a hydroxycalciol. It has a role as a human metabolite.

CAS Number56142-94-0
PubChem CID6446280
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H44O4
Molecular Weight432.6
XLogP3.9
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity721
SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[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/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
InChIKey
WFZKUWGUJVKMHC-UKBUZQLGSA-N
Chemical Structure
2D Structure
2D structure of Calcitetrol
CAS: 56142-94-0
CID: 6446280
Formula: C27H44O4
MW: 432.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.6
XLogP33.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass432.32395988
Monoisotopic Mass432.32395988
Topological Polar Surface Area80.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity721
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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