Basic information
- CAS
76685-42-2- Standard SMILES
CCCC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4CC(OC(C)=O)CCC43C)C23OC13- InChIKey
OGWSUNVMICZIJT-UHFFFAOYSA-N- Molecular formula
- C30H40O7
- Average molar mass
- 512.6 g/mol
- Monoisotopic mass
- 512.27740361
Names & identifiers
- Preferred name
- Bufadienolide derivative
- IUPAC
- [14-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] butanoate
Names & synonyms
NSC26790176685-42-2Bufadienolide derivativeDTXSID00313223NSC-2679013-(Acetyloxy)-16-(butanoyloxy)-14,15-epoxybufa-20,22-dienolide
Database identifiers
- CAS
76685-42-2- PubChem CID
- 320376
- DTXSID
DTXSID00313223
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,060
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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