Basic information
- CAS
100991-83-1- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(CO)C3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)C3CC[C@]2(O)C1- InChIKey
GBSYMBLHPNJBLH-PTGWYJJLSA-N- Molecular formula
- C26H36O7
- Average molar mass
- 460.6 g/mol
- Monoisotopic mass
- 460.24610348
Names & identifiers
- Preferred name
- 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide
- IUPAC
- [(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
DTXSID909058733-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide(8xi,9xi)-3beta-(Acetyloxy)-5,14,19-trihydroxy-5beta-bufa-20,22-dienolide
Database identifiers
- CAS
100991-83-1- PubChem CID
- 58136
- DTXSID
DTXSID90905873
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 910
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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