3-[(3R,5S,8S,9R,10S,13S,14R,17S)-10-hydroperoxy-14-hydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 145948946
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4299256 |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 3-[(3R,5S,8S,9R,10S,13S,14R,17S)-10-hydroperoxy-14-hydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C35H54O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMXIBHMYFSTGIJ-CENGQTDPSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -3.295 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.246 |
| Compound Name | 3-[(3R,5S,8S,9R,10S,13S,14R,17S)-10-hydroperoxy-14-hydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.346 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 714.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.258672400000003 |
| Inchi | InChI=1S/C35H54O15/c1-16-29(49-31-27(40)26(39)25(38)23(14-36)48-31)30(44-3)28(41)32(46-16)47-19-6-10-34(50-43)18(13-19)4-5-22-21(34)7-9-33(2)20(8-11-35(22,33)42)17-12-24(37)45-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23-,25-,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2CC[C@@]3([C@H](C2)CC[C@H]4[C@H]3CC[C@@]5([C@]4(CC[C@H]5C6=CC(=O)OC6)O)C)OO)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients