12-(Cholest-5-en-3beta-oxy)-3-hydroxydodecanal
Basic information
- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCCCCCCCC(O)CC=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
ZYEFCVAIJDCKKF-QFNPCCDGSA-N- Molecular formula
- C39H68O3
- Average molar mass
- 585 g/mol
- Monoisotopic mass
- 584.51684603
Names & identifiers
- Preferred name
- 12-(Cholest-5-en-3beta-oxy)-3-hydroxydodecanal
- IUPAC
- 12-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxydodecanal
Names & synonyms
ZYEFCVAIJDCKKF-QFNPCCDGSA-N12-(Cholest-5-en-3beta-oxy)-3-hydroxydodecanal
Database identifiers
- PubChem CID
- 86665352
Properties
Computed structural properties
- XLogP
- 11.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 18
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 849
Related reactions
2 records
Compound notes
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