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Basic information
- CAS
562-21-0- Standard SMILES
C[C@]12CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]13O[C@@H]3C[C@@H]2c1ccc(=O)oc1- InChIKey
TYFUTHRVUVOENP-SHFSIXQYSA-N- Molecular formula
- C24H30O6
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.20423868
Names & identifiers
- Preferred name
- 3,5-Dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolide
- IUPAC
- (2S,4R,6R,7R,11S,14S,16S)-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde
Names & synonyms
DTXSID409715883,5-Dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolideRefChem:1065909DTXCID601399096BRN 00609383-beta,5-Dihydroxy-14,15-beta-epoxy-19-oxo-5-beta-bufa-20,22-dienolide5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5-DIHYDROXY-14,15-beta-EPOXY-19-OXO-4-19-00-03021 (Beilstein Handbook Reference)SCHEMBL29679779Bufa-20,22-dienolide, 14,15-epoxy-3,5-dihydroxy-19-oxo-, (3-beta,5-beta,15-beta)-(8xi,9xi)-3beta,5-Dihydroxy-19-oxo-5beta,15beta-14,15-epoxybufa-20,22-dienolide(2S,4R,6R,7R,11S,14S,16S)-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde
Database identifiers
- CAS
562-21-0- PubChem CID
- 11225
- DTXSID
DTXSID40971588
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 96.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 879
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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