Basic information
- CAS
510-62-3- Standard SMILES
C[C@]12CC[C@H]3C(CCC4=C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1- InChIKey
XMFOZWPYGNDNKK-ZGFTXQLCSA-N- Molecular formula
- C24H30O5
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.20932405
Names & identifiers
- Preferred name
- 3-beta,14-Dihydroxy-19-oxobufa-4,20,22-trienolide
- IUPAC
- (3S,9S,10S,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Names & synonyms
NSC 1350363-beta,14-Dihydroxy-19-oxobufa-4,20,22-trienolideBUFA-4,20,22-TRIENOLIDE, 3-beta,14-DIHYDROXY-19-OXO-
Database identifiers
- CAS
510-62-3- PubChem CID
- 56840802
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 840
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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