(1S)-25-Hydroxy-1-(hydroxymethyl)vitamin D3/(1S)-25-hydroxy-1-(hydroxymethyl)cholecalciferol
Basic information
- CAS
142508-67-6- Standard SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1CO- InChIKey
XRJRQQKDYWEHMS-WXTPPYIISA-N- Molecular formula
- C28H46O3
- Average molar mass
- 430.7 g/mol
- Monoisotopic mass
- 430.34469533
Names & identifiers
- Preferred name
- (1S)-25-Hydroxy-1-(hydroxymethyl)vitamin D3/(1S)-25-hydroxy-1-(hydroxymethyl)cholecalciferol
- IUPAC
- cis-(1S,3Z,5S)-3-[(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]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
- English name
- 1 alpha-(hydroxymethyl)-25-hydroxyvitamin D3
- Molecular weight
- 0
Names & synonyms
142508-67-6(5Z,7E)-(1S,3S)-1-(hydroxymethyl)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol1-Hmhv D3LMST030203411alpha-(Hydroxymethyl)-25-hydroxyvitamin D3(1S)-25-Hydroxy-1-(hydroxymethyl)vitamin D3/(1S)-25-hydroxy-1-(hydroxymethyl)cholecalciferol(1S)-25-hydroxy-1-(hydroxymethyl)vitamin D3(1S)-25-hydroxy-1-(hydroxymethyl)cholecalciferol(1S)-25-hydroxy-1-(hydroxymethyl)vitamin D3 / (1S)-25-hydroxy-1-(hydroxymethyl)cholecalciferol9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, 1-(hydroxymethyl)-, (1alpha,3beta,5Z,7E)-1 alpha-(hydroxymethyl)-25-hydroxyvitamin D3
Database identifiers
- CAS
142508-67-6- PubChem CID
- 6438752
- Nikkaji
- J492.048A
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 703
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
Loading…