Basic information
- CAS
130705-31-6- Standard SMILES
CCOC(=O)[C@@]12OCC34[C@H]1CC(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O- InChIKey
CMVMKMSNNMBUMZ-IGWFXXFMSA-N- Molecular formula
- C22H28O9
- Average molar mass
- 436.5 g/mol
- Monoisotopic mass
- 436.17333247
Names & identifiers
- Preferred name
- Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
- IUPAC
- ethyl (2R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Names & synonyms
Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oateDTXSID10926863Ethyl (2R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylateEthyl (8xi)-3,11beta,12alpha-trihydroxy-2,16-dioxo-13beta-13,20-epoxypicras-3-en-21-oate
Database identifiers
- CAS
130705-31-6- PubChem CID
- 196839
- DTXSID
DTXSID10926863
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 911
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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