Basic information
- Standard SMILES
CC(C)[C@@H]1CC[C@]2(NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
CDBRBLHTQCPWCB-PUADQPFUSA-N- Molecular formula
- C40H64N2O2
- Average molar mass
- 604.9 g/mol
Names & identifiers
- Preferred name
- 4-((1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-((2-(dimethylamino)ethyl)amino)-1-isopropyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
- IUPAC
- 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
Names & synonyms
SCHEMBL12697864CDBRBLHTQCPWCB-PUADQPFUSA-N4-((1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-((2-(dimethylamino)ethyl)amino)-1-isopropyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
Database identifiers
- PubChem CID
- 68357883
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,060
Related reactions
1 records
Compound notes
Loading…