1,25,26-Trihydroxyvitamin D3
Basic information
- CAS
77372-59-9- Standard SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@](C)(O)CO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O- InChIKey
LUMQIGNPUDCMLN-SEZLTJOTSA-N- Molecular formula
- C27H44O4
- Average molar mass
- 432.6 g/mol
- Monoisotopic mass
- 432.32395988
Overview
in vivo metabolite of vitamin D3; RN given refers to (1alpha, 3beta,5Z,7E,25S)-isomer; RN for cpd without isomeric designation not available 5/90
Names & identifiers
- Preferred name
- 1,25,26-Trihydroxyvitamin D3
- IUPAC
- trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6,7-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
1,25,26-Trihydroxyvitamin D31,25,26-Ohd377372-59-99,10-Secocholesta-5,7,10(19)-triene-1,3,25,26-tetrol, (1alpha,3beta,5Z,7E,25S)-RefChem:9067801,25,26-trihydroxyvitamin D3, (1alpha,3beta,5Z,7E)-1alpha,25,26-Trihydroxyvitamin D3(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol(5Z,7E)-(1S,3R,25S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25,26-tetrol(25S)-1alpha,25,26-Trihydroxyvitamin D3/(25S)-1alpha,25S,26-trihydroxycholecalciferolLMST030202961,25(S),26-Trihydroxycholecalciferol
Show more names
1alpha,25(S),26-TrihydroxycholecalciferolSCHEMBL10895764(25S)-1alpha,25,26-trihydroxyvitamin D3(25S)-1alpha,25S,26-trihydroxycholecalciferol(25S)-1alpha,25,26-trihydroxyvitamin D3 / (25S)-1alpha,25S,26-trihydroxycholecalciferol
Database identifiers
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 710
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
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Related reactions
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Compound notes
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