Basic information
- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
WKVXFEVSMIHJMV-WRFMNRASSA-N- Molecular formula
- C36H56O6
- Average molar mass
- 584.8 g/mol
- Monoisotopic mass
- 584.4076895
Names & identifiers
- Preferred name
- (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-2,2-dimethyl-4-oxo-butanoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
- IUPAC
- (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-2,2-dimethylpropanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Names & synonyms
CHEMBL7365WKVXFEVSMIHJMV-WRFMNRASSA-NBDBM500509523-O-(2',2'-dimethylsuccinyl)betulinic acid3-O-(2',2'-Dimethylsuccinyl)-betulinic acid(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-2,2-dimethylpropanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-2,2-dimethyl-4-oxo-butanoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid2,2-Dimethyl-succinic acid 1-((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysen-9-yl) ester
Database identifiers
- PubChem CID
- 461257
- ChEMBL
CHEMBL7365- Nikkaji
- J2.519.262A
Properties
Computed structural properties
- XLogP
- 9.1
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,170
Related reactions
1 records
Compound notes
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