Basic information
- Standard SMILES
CNC(=O)CN[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](c5ccc(C(=O)O)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2- InChIKey
VAIVCAVRUMLUSB-GECSDACLSA-N- Molecular formula
- C39H60N2O3
- Average molar mass
- 604.9 g/mol
Names & identifiers
- Preferred name
- 4-((1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3a-((2-(methylamino)-2-oxoethyl)amino)icosahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
- IUPAC
- 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-(methylamino)-2-oxoethyl]amino]-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
SCHEMBL12698228VAIVCAVRUMLUSB-GECSDACLSA-N4-((1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3a-((2-(methylamino)-2-oxoethyl)amino)icosahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
Database identifiers
- PubChem CID
- 68358161
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,110
Related reactions
1 records
Compound notes
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