Basic information
- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(NCc3cscn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
XOKHJZWOELEFPZ-OXVOOOIASA-N- Molecular formula
- C40H54N2O2S
- Average molar mass
- 626.9 g/mol
Names & identifiers
- Preferred name
- 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-(thiazol-4-ylmethylamino)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
- IUPAC
- 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(1,3-thiazol-4-ylmethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
Names & synonyms
SCHEMBL12697937XOKHJZWOELEFPZ-OXVOOOIASA-N4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-(thiazol-4-ylmethylamino)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
Database identifiers
- PubChem CID
- 60152111
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
1 records
Compound notes
Loading…