Basic information
- CAS
6184-16-3- Standard SMILES
CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12- InChIKey
QGWDYPREORDRIT-DSIOGZMYSA-N- Molecular formula
- C30H44O4
- Average molar mass
- 468.7 g/mol
- Monoisotopic mass
- 468.32395988
Names & identifiers
- Preferred name
- (+)-14balpha-3-Oxoglycyrrhetinic acid
- IUPAC
- (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
- English name
- (2S,4aR,6aS,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,1 3-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic a cid
- Molecular formula
- C30H44O4
- Molecular weight
- 468.67
Names & synonyms
6184-16-3NSC23919(+)-14balpha-3-Oxoglycyrrhetinic acidCHEMBL573350SCHEMBL13056500DTXSID70977412NSC-239193,11-Dioxoolean-12-en-29-oic acidOlean-12-en-30-oic acid, 3, 11-dioxo-OLEAN-12-EN30-OIC-ACID, 11-DIOXO3,11-Dioxo-18alpha-olean-12-en-30-oic acid(+)-10,13-dioxo-2alpha,4abeta,6aalpha,6bbeta,9,9,12abeta-heptamethyl- 1,2,3,4,4a,5,6,6a,6 b,7,8,8aalpha,9,10,11,12,12a,12balpha,13,14balpha- eicosahydropicene-2beta-carboxylic acid
Show more names
3,11-dioxoolean-12-en-30-oic acidOlean-12-en-29-oic acid, 3,11-dioxo-, (18α,20β)-(2S,4aR,6aS,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,1 3-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic a cid
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 71.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,010
Physicochemical properties
- Melting point
- 278 °C · 278 °C (decomp)(Solv: ethanol (64-17-5))
- Boiling point
- 586.8 · 586.8±50.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 4.71 · 4.71±0.70(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…