Basic information
- CAS
468-18-8- Standard SMILES
C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1- InChIKey
STSJQAAJJHGCMJ-NJAYUKRKSA-N- Molecular formula
- C24H32O5
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.22497412
Names & identifiers
- Preferred name
- 3,14-Dihydroxy-19-oxobufa-20,22-dienolide
- IUPAC
- (3S,5S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Names & synonyms
DTXSID609636623,14-Dihydroxy-19-oxobufa-20,22-dienolide(8xi,9xi)-3beta,14-Dihydroxy-19-oxo-5alpha-bufa-20,22-dienolide
Database identifiers
- CAS
468-18-8- PubChem CID
- 10093
- DTXSID
DTXSID60963662
Properties
Computed structural properties
- XLogP
- 2.4
- 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
- 786
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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