Basic information
- CAS
4026-97-5- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](OC(C)=O)[C@H]5O[C@]54C3CC[C@@H]2C1- InChIKey
DXSNTGMCQRLLQF-GLFSEUORSA-N- Molecular formula
- C28H36O7
- Average molar mass
- 484.6 g/mol
- Monoisotopic mass
- 484.24610348
Names & identifiers
- Preferred name
- 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide
- IUPAC
- [(2S,4R,5R,6R,7R,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
Names & synonyms
DTXSID109606614026-97-53,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolideRefChem:1065494DTXCID401388508AcetylcinobufaginCinobufagin, 3-acetyl-Cinobufagin acetateBufa-20,22-dienolide, 3,16-dihydroxy-14,15-epoxy-, 3,16-diacetate3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide 3,16-diacetate5-beta-Bufa-20,22-dienolide, 14,15-beta-epoxy-3-beta,16-beta-dihydroxy-, 3,16-diacetate(8xi,9xi)-3beta,16beta-Bis(acetyloxy)-5beta,15beta-14,15-epoxybufa-20,22-dienolide
Database identifiers
- CAS
4026-97-5- PubChem CID
- 19938
- DTXSID
DTXSID10960661
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,030
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…