Basic information
- Standard SMILES
COC(=O)c1ccc([C@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C(=O)NCCN(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1- InChIKey
ZDZSLFQGHMIXSP-JAKSAALGSA-N- Molecular formula
- C42H66N2O3
- Average molar mass
- 647 g/mol
- Monoisotopic mass
- 646.50734397
Names & identifiers
- Preferred name
- methyl 4-((1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(2-(dimethylamino)ethylcarbamoyl)-1-isopropyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate
- IUPAC
- methyl 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-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]benzoate
Names & synonyms
SCHEMBL9107955ZDZSLFQGHMIXSP-JAKSAALGSA-Nmethyl 4-((1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(2-(dimethylamino)ethylcarbamoyl)-1-isopropyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate
Database identifiers
- PubChem CID
- 67775847
Properties
Computed structural properties
- XLogP
- 10.6
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,170
Related reactions
1 records
Compound notes
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