Ergosta-3beta,5alpha,6beta,25-tetrol
PubChem CID: 14034726
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ergosta-3beta,5alpha,6beta,25-tetrol, CHEMBL1762127, SCHEMBL16227058, CHEBI:168494, LMST01031061, (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C28H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDUGSCXKUOFBQJ-UXTULTQLSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.444 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.957 |
| Compound Name | Ergosta-3beta,5alpha,6beta,25-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 450.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.851264800000001 |
| Inchi | InChI=1S/C28H50O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-24,29-32H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1 |
| Smiles | C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]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 Mesua Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all