Basic information
- CAS
82660-96-6- Standard SMILES
C[C@H](CCC(=O)N(CCS(=O)(=O)O)N=O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O- InChIKey
RGGOJLKORFRSHP-ZMEIFNLPSA-N- Molecular formula
- C26H44N2O8S
- Average molar mass
- 544.7 g/mol
- Monoisotopic mass
- 544.28183754
Overview
RN given refers to (3 alpha,5 beta,7 alpha,12 alpha)-isomer
Names & identifiers
- Preferred name
- N-Nitrosotaurocholic acid
- IUPAC
- 2-[nitroso-[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Names & synonyms
N-Nitrosotaurocholic acidRefChem:927294Ethanesulfonic acid, 2-(nitroso((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-
Database identifiers
- CAS
82660-96-6- PubChem CID
- 128474
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 173 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 972
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…