5beta-Cholanic acid-3alpha, sodium salt
PubChem CID: 54612577
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| Compound Synonyms | NSC681066, 5.BETA.-CHOLANIC ACID-3.ALPHA., SODIUM SALT |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | sodium, (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,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]pentanoic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C24H40NaO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | WDFRNBJHDMUMBL-FUXQPCDDSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -4.02 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.314 |
| Compound Name | 5beta-Cholanic acid-3alpha, sodium salt |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 415.282 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 415.282 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 415.6 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26, /h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28), /q, +1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-, /m1./s1 |
| Smiles | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients