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1a,25-Dihydroxyvitamin D3

CAT: 0926-FC09794-01Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
32222-06-3
Synonyms
1a,25-Dihydroxycholecalciferol; Calcitriol; Rocaltrol
MDL Number
MFCD00867079
Smiles
C[C@H] (CCCC (C) (C) 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
Molecular Formula
C27H44O3
Controlled
No

Chemical Information

Calcitriol

Calcitriol is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. It has a role as a hormone, a metabolite, an antineoplastic agent, a calcium channel agonist, a calcium channel modulator, a bone density conservation agent, a nutraceutical, an antipsoriatic, an immunomodulator, a mouse metabolite and a human metabolite. It is a triol, a hydroxycalciol and a member of D3 vitamins.

CAS Number32222-06-3
PubChem CID5280453
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-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-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H44O3
Molecular Weight416.6
XLogP5.1
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity688
SMILES
C[C@H](CCCC(C)(C)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/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
GMRQFYUYWCNGIN-NKMMMXOESA-N
Chemical Structure
2D Structure
2D structure of Calcitriol
CAS: 32222-06-3
CID: 5280453
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass416.32904526
Monoisotopic Mass416.32904526
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity688
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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