25-Hydroxy-24-oxocalciol
Basic information
- CAS
74886-61-6- Standard SMILES
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCC(=O)C(C)(C)O)CC[C@@H]12- InChIKey
DDZHNKIBJQESJA-AHMPPUFCSA-N- Molecular formula
- C27H42O3
- Average molar mass
- 414.6 g/mol
- Monoisotopic mass
- 414.3133952
Overview
25-hydroxy-24-oxocalciol is a tertiary alpha-hydroxy ketone, a hydroxycalciol and an oxocalciol.
Names & identifiers
- Preferred name
- 25-Hydroxy-24-oxocalciol
- IUPAC
- (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
Names & synonyms
25-hydroxy-24-oxocalciol24-oxo-25-hydroxyvitamin D3(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one(3S,5Z,7E)-3,25-dihydroxy-9,10-secocholesta-5,7,10-trien-24-one24-oxocalcidiol(5Z,7E)-(3S)-3,25-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-24-one74886-61-624-oxo-25(OH)D3SCHEMBL7082098CHEBI:47805DTXSID001310800LMST03020164
Show more names
Q2712080225-hydroxy-24-oxovitamin D3 / 25-hydroxy-24-oxocholecalciferol
Database identifiers
- CAS
74886-61-6- PubChem CID
- 5283689
- DTXSID
DTXSID001310800- ChEBI
CHEBI:47805- Nikkaji
- J867.979G
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 728
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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