Basic information
- CAS
131221-62-0- Standard SMILES
C[C@H](CCC(=O)NCCC[N+]1(C)CC[N+](C)(C)CC1)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.[I-].[I-]- InChIKey
APFOLQPXZRHTLE-YGSHSALASA-M- Molecular formula
- C34H63I2N3O2
- Average molar mass
- 799.7 g/mol
- Monoisotopic mass
- 799.30097
Overview
structure given in first source; cationic piperazine conjugate of lithocholic acid
Names & identifiers
- Preferred name
- Brl 39924A
- IUPAC
- (4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]pentanamide diiodide
Names & synonyms
Brl 39924ABrl-39924A131221-62-0RefChem:121460SCHEMBL30901405(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]pentanamide;diiodide
Database identifiers
- CAS
131221-62-0- PubChem CID
- 196844
Properties
Computed structural properties
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 865
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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