3-[(3-Carboxypropanoyl)oxy]-14-hydroxybufa-20,22-dienolide
Basic information
- CAS
60617-83-6- Standard SMILES
C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc(=O)oc3)CC[C@]12O- InChIKey
OYIGRQUNGJYTTR-JNBDUFISSA-N- Molecular formula
- C28H38O7
- Average molar mass
- 486.6 g/mol
- Monoisotopic mass
- 486.26175355
Names & identifiers
- Preferred name
- 3-[(3-Carboxypropanoyl)oxy]-14-hydroxybufa-20,22-dienolide
- IUPAC
- 4-[[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
Names & synonyms
NSC2346683-[(3-Carboxypropanoyl)oxy]-14-hydroxybufa-20,22-dienolideDTXSID00976054NSC-234668(17xi)-3beta-[(3-Carboxypropanoyl)oxy]-14-hydroxy-5beta-bufa-20,22-dienolide
Database identifiers
- CAS
60617-83-6- PubChem CID
- 314798
- DTXSID
DTXSID00976054
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 968
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Compound notes
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