Basic information
- CAS
103528-65-0- Standard SMILES
C[C@H](CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O- InChIKey
GADRVMPNTDRMDU-PFBPSXOCSA-N- Molecular formula
- C33H49NO6
- Average molar mass
- 555.7 g/mol
- Monoisotopic mass
- 555.35598828
Names & identifiers
- Preferred name
- Chenodeoxycholyltyrosine
- IUPAC
- (2S)-2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-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]-3-(4-hydroxyphenyl)propanoic acid
- English name
- chenodeoxycholyltyrosine
- Molecular formula
- C33H49NO6
- Molecular weight
- 555.75
Names & synonyms
Chenodeoxycholyltyrosine103528-65-0RefChem:125118(2S)-2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-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]-3-(4-hydroxyphenyl)propanoic acidDTXSID40908455N-(3,7,24-Trihydroxycholan-24-ylidene)tyrosineN-[(8xi,9xi,14xi)-3alpha,7alpha,24-Trihydroxy-5beta-cholan-24-ylidene]-L-tyrosineL-Tyrosine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]- (9CI)
Database identifiers
- CAS
103528-65-0- PubChem CID
- 128409
- DTXSID
DTXSID40908455
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 919
Physicochemical properties
- Boiling point
- 766.7 · 766.7±60.0 °C(Predicted)
- Density
- 1.2 · 1.200±0.06 g/cm3(Predicted)
- pka
- 3.14 · 3.14±0.10(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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