Basic information
- CAS
136025-64-4- Standard SMILES
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3- InChIKey
PDTSXGBDZWSUTI-YFFOHKSQSA-N- Molecular formula
- C20H32O4
- Average molar mass
- 336.5 g/mol
- Monoisotopic mass
- 336.2300595
Names & identifiers
- Preferred name
- ent-3S,16S,17-trihydroxy-kauran-2-one
- IUPAC
- (1S,4S,6S,9S,10R,13R,14S)-6,14-dihydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
Names & synonyms
ent-3S,16S,17-trihydroxy-kauran-2-one136025-64-4Kauran-2-one, 3,16,17-trihydroxy-, (3alpha,16alpha)-NSC692968DTXSID209292293,16,17-Trihydroxykauran-2-oneent-3S,17-trihydroxy-kauran-2-oneNSC-692968Kauran-2-one, 3,16,17-trihydroxy-, (3.alpha.,16.alpha.)-3alpha,16,17-Trihydroxy-5beta,8alpha,9beta,10alpha,13alpha-kauran-2-one
Database identifiers
- CAS
136025-64-4- PubChem CID
- 392472
- DTXSID
DTXSID20929229
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 572
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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