Ethyl cholate
PubChem CID: 6452096
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| Compound Synonyms | ethyl cholate, 47676-48-2, Ethyl iso-allocholate, cholic acid ethyl ester, UNII-1AB03YEQ1S, 1AB03YEQ1S, 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, EINECS 256-328-1, Ethyl 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate, Ethyl 3,7,12-trihydroxycholan-24-oate, 5BETA-CHOLANIC ACID-3ALPHA,7ALPHA,12ALPHA-TRIOL ETHYL ESTER, Cholan-24-oic acid, 3,7,12-trihydroxy-, ethyl ester, (3a,5ss,7a,12a)-, Cholic acid, ethyl ester (6CI), Ethyl cholate, Cholic Acid Ethyl Ester, SCHEMBL5428082, DTXSID50963898, FPDXMWHJGOCDQJ-HZAMXZRMSA-N, AKOS024278936, ethyl 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)pentanoate, Ethyl 3,7,12-trihydroxycholan-24-oate #, NS00058235, Q27252154, 5.BETA.-CHOLANIC ACID-3.ALPHA.,7.ALPHA.,12.ALPHA.-TRIOL ETHYL ESTER |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 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 |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C26H44O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPDXMWHJGOCDQJ-HZAMXZRMSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -4.243 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.301 |
| Compound Name | Ethyl cholate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.858424600000001 |
| Inchi | InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 |
| Smiles | CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients