Basic information
- CAS
55555-62-9- Standard SMILES
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
OVVXDFCCYLEDIQ-BPZXHUAYSA-N- Molecular formula
- C31H46O3
- Average molar mass
- 466.7 g/mol
- Monoisotopic mass
- 466.34469533
Names & identifiers
- Preferred name
- methyl (2R,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylate
- IUPAC
- methyl (2R,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylate
- English name
- Oleana-2,12-dien-29-oic acid, 11-oxo-, methyl ester, (20alpha)-
- Molecular formula
- C31H46O3
- Molecular weight
- 466.7
Names & synonyms
11-Oxooleana-2,12-dien-29-oic acid methyl esterOleana-2,12-dien-29-oic acid, 11-oxo-, methyl ester, (20alpha)-Oleana-2,12-dien-29-oic acid, 11-oxo-, methyl ester, (20α)- (9CI)
Database identifiers
- CAS
55555-62-9- PubChem CID
- 22216635
- Nikkaji
- J122.882J
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 989
Physicochemical properties
- Boiling point
- 527.941 · 527.941±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.08 · 1.080±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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