Basic information
- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)C(=O)OC(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
NCIYXORJWOJJJD-GFDIDPHBSA-N- Molecular formula
- C46H68N2O5
- Average molar mass
- 729 g/mol
- Monoisotopic mass
- 728.51282327
Names & identifiers
- Preferred name
- methyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-(tert-butoxycarbonyl(methyl)amino)ethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-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)benzoate
- IUPAC
- methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
Names & synonyms
SCHEMBL9107490NCIYXORJWOJJJD-GFDIDPHBSA-Nmethyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-(tert-butoxycarbonyl(methyl)amino)ethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-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)benzoate
Database identifiers
- PubChem CID
- 67775632
Properties
Computed structural properties
- XLogP
- 10.8
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,480
Related reactions
1 records
Compound notes
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