Basic information
- CAS
26577-92-4- Standard SMILES
C[C@]12CCC3C(CCC4=CC(O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1- InChIKey
NHQODPJHNATUTE-SBFMHBBOSA-N- Molecular formula
- C24H32O5
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.22497412
Names & identifiers
- Preferred name
- 3,14,19-Trihydroxybufa-4,20,22-trienolide
- IUPAC
- 5-[(10S,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Names & synonyms
DTXSID809494233,14,19-Trihydroxybufa-4,20,22-trienolide(8xi,9xi)-3,14,19-Trihydroxybufa-4,20,22-trienolide
Database identifiers
- CAS
26577-92-4- PubChem CID
- 33548
- DTXSID
DTXSID80949423
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 812
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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