[Nitroso(3,7,12-trihydroxy-24-oxocholan-24-yl)amino]acetic acid
Basic information
- CAS
76757-85-2- Standard SMILES
CC(CCC(=O)N(CC(=O)O)N=O)C1CCC2C3C(O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C- InChIKey
IWZAMXSNVROOQA-BZYRXIQBSA-N- Molecular formula
- C26H42N2O7
- Average molar mass
- 494.6 g/mol
- Monoisotopic mass
- 494.29920168
Names & identifiers
- Preferred name
- [Nitroso(3,7,12-trihydroxy-24-oxocholan-24-yl)amino]acetic acid
- IUPAC
- 2-[nitroso-[4-[(3R,12S)-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]acetic acid
Names & synonyms
[Nitroso(3,7,12-trihydroxy-24-oxocholan-24-yl)amino]acetic acidDTXSID80998077[Nitroso(3alpha,7,12alpha-trihydroxy-24-oxocholan-24-yl)amino]acetic acid2-[nitroso-[4-[(3R,12S)-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]acetic acid
Database identifiers
- CAS
76757-85-2- PubChem CID
- 25199586
- DTXSID
DTXSID80998077
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 839
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Compound notes
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