Ethyl cholate
Basic information
- CAS
47676-48-2- Standard SMILES
CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
FPDXMWHJGOCDQJ-HZAMXZRMSA-N- Molecular formula
- C26H44O5
- Average molar mass
- 436.6 g/mol
- Monoisotopic mass
- 436.3188745
Overview
ethyl cholate has been reported in Streptomyces parvulus with data available.
Names & identifiers
- Preferred name
- Ethyl cholate
- IUPAC
- ethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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]pentanoate
- English name
- 5beta-Cholanic acid-3alpha,7alpha,12alpha-triol ethyl ester
- Molecular formula
- C26H44O5
- Molecular weight
- 436.62
Names & synonyms
ethyl cholate47676-48-21AB03YEQ1Sethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,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]pentanoateethyl (4R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,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)pentanoateRefChem:1085032256-328-1cholic acid ethyl esterEthyl iso-allocholateUNII-1AB03YEQ1SEINECS 256-328-1Ethyl 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate
Show more names
Cholic Acid Ethyl EsteGlycocholic Acid Impurity 25β-CHOLANIC ACID-3α,7α,12α-TRIOL ETHYL ESTERGlycocholic Acid Impurity 2 (Glycocholic Acid Ethyl Ester)Cholan-24-oic acid, 3,7,12-trihydroxy-, ethyl ester, (3α,5β,7α,12α)-Ethyl (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (Bile acid impurity)
Ethyl 3,7,12-trihydroxycholan-24-oateethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoateethyl isoallocholateCholan-24-oic acid, 3,7,12-trihydroxy-, ethyl ester, (3a,5ss,7a,12a)-; Cholic acid, ethyl ester (6CI); Ethyl cholate; Cholic Acid Ethyl EsterSCHEMBL5428082DTXSID50963898FPDXMWHJGOCDQJ-HZAMXZRMSA-N5BETA-CHOLANIC ACID-3ALPHA,7ALPHA,12ALPHA-TRIOL ETHYL ESTER
Database identifiers
- CAS
47676-48-2- PubChem CID
- 6452096
- DTXSID
DTXSID50963898- UNII
- 1AB03YEQ1S
- EC Number
- 256-328-1
- Nikkaji
- J3.506.134G
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 666
Physicochemical properties
- Melting point
- 218 · 218-220 °C
- Boiling point
- 552.5 · 552.5±50.0 °C(Predicted)
- Density
- 1.129 · 1.129±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 14.65 · 14.65±0.70(Predicted)
- Appearance
- White to off-white Solid
- FDA UNII
- 1 AB03YEQ1S · 1AB03YEQ1S
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Compound notes
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