Urs-12-en-3-yl benzoate
Basic information
- CAS
4660-99-5- Standard SMILES
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1C- InChIKey
IGRQFDSINDYBII-UHFFFAOYSA-N- Molecular formula
- C37H54O2
- Average molar mass
- 530.8 g/mol
- Monoisotopic mass
- 530.41238096
Names & identifiers
- Preferred name
- Urs-12-en-3-yl benzoate
- IUPAC
- (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) benzoate
Names & synonyms
urs-12-en-3-yl benzoate.alpha.-Amyrin, benzoateDTXSID00303048NSC156235
Database identifiers
- CAS
4660-99-5- PubChem CID
- 291263
- DTXSID
DTXSID00303048
Properties
Computed structural properties
- XLogP
- 11.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,000
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Compound notes
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