5beta-Cholan-24-oic acid,12alpha-diol, sodium salt
PubChem CID: 54608511
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| Compound Synonyms | NSC681065, 5.beta.-Cholan-24-oic acid,12.alpha.-diol, sodium salt, (3.ALPHA.,12.ALPHA.)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, SODIUM SALT, Cholan-24-oic acid,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-, sodium salt |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | sodium, (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 | C24H40NaO3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | AECTYFQKWPXOSR-DGMAEHPPSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -5.324 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.186 |
| Compound Name | 5beta-Cholan-24-oic acid,12alpha-diol, sodium salt |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.288 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 399.288 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 399.6 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C24H40O3.Na/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3, /h15-21,25H,4-14H2,1-3H3,(H,26,27), /q, +1/t15-,16-,17-,18+,19-,20+,21+,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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C.[Na+] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients