(5Z,7E)-(1S,3R,24S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24,25-tetrol
Basic information
- CAS
56142-95-1- Standard SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O- InChIKey
WFZKUWGUJVKMHC-NABJBPAWSA-N- Molecular formula
- C27H44O4
- Average molar mass
- 432.6 g/mol
- Monoisotopic mass
- 432.32395988
Overview
(24S)-1alpha,24,25-trihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 24 and 25 (with 1S,24S-configuration).
Names & identifiers
- Preferred name
- (5Z,7E)-(1S,3R,24S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24,25-tetrol
- IUPAC
- trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-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
Names & synonyms
(5Z,7E)-(1S,3R,24S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24,25-tetrol(24S)-1alpha,24,25-trihydroxyvitamin D3(24S)-1alpha,24,25-trihydroxycholecalciferol(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-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(1S,3R,5Z,7E,24S)-9,10-secocholesta-5,7,10-triene-1,3,24,25-tetrolLMST03020294CHEMBL3542403CHEBI:63911DTXSID80130209756142-95-11I+/-,24(S),25-Trihydroxyvitamin D3Q27132908
Show more names
(24S)-1alpha,24,25-trihydroxyvitamin D3 / (24S)-1alpha,24,25-trihydroxycholecalciferol
Database identifiers
- CAS
56142-95-1- PubChem CID
- 5283756
- DTXSID
DTXSID801302097
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 721
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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