(N-(7-(nitrobenz-2-oxa-1,3-diazol-4-yl))-7-amino-3alpha,12alpha-dihydroxycholan-24-oyl)-2-aminoethanesulfonate
Basic information
- CAS
124882-57-1- Standard SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3Nc1ccc([N+](=O)[O-])c2nonc12- InChIKey
OPHJSJAUIOZCAY-BXUBCPGOSA-N- Molecular formula
- C32H47N5O9S
- Average molar mass
- 677.8 g/mol
- Monoisotopic mass
- 677.30944927
Names & identifiers
- Preferred name
- (N-(7-(nitrobenz-2-oxa-1,3-diazol-4-yl))-7-amino-3alpha,12alpha-dihydroxycholan-24-oyl)-2-aminoethanesulfonate
- IUPAC
- 2-[[(4R)-4-[(3R,5R,7S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-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
- English name
- (N-(7-(nitrobenz-2-oxa-1,3-diazol-4-yl))-7-amino-3alpha,12alpha-dihydroxycholan-24-oyl)-2-aminoethanesulfonate
- Molecular formula
- C32H47N5O9S
- Molecular weight
- 677.81
Names & synonyms
7beta-Nbd-nctNitrobenzoxadiazol-N-cholytaurine124882-57-1(N-(7-(Nitrobenz-2-oxa-1,3-diazol-4-yl))-7-amino-3alpha,12alpha-dihydroxycholan-24-oyl)-2-aminoethanesulfonateRefChem:906401DTXSID809249522-(((3alpha,5beta,7beta,12alpha)-3,12-dihydroxy-7-((7-nitro-4-benzofurazanyl)amino)-24-oxocholan-24-yl)amino)ethanesulfonic acid(8xi,9xi,14xi)-3alpha,12alpha-Dihydroxy-7beta-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-N-(2-sulfoethyl)-5beta-cholan-24-imidic acid3,12-Dihydroxy-7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-N-(2-sulfoethyl)cholan-24-imidic acidEthanesulfonic acid, 2-(((3alpha,5beta,7beta,12alpha)-3,12-dihydroxy-7-((7-nitro-4-benzofurazanyl)amino)-24-oxocholan-24-yl)amino)-Ethanesulfonic acid, 2-[[(3α,5β,7β,12α)-3,12-dihydroxy-7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-24-oxocholan-24-yl]amino]- (9CI)2-[[(4R)-4-[(3R,5R,7S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2-nitro-8-oxa-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-yl)amino]-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
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 229 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,280
Physicochemical properties
- Density
- 1.381 · 1.381±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.415 · 1.415±0.50(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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