3-[(3S,5R,8R,9S,10R,13R,14S,17R)-10,14-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-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: 145948997
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| Compound Synonyms | CHEMBL4299265 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10R,13R,14S,17R)-10,14-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-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 | C35H54O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXYWJXUPABRMMS-DMTJNRQSSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -3.415 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.785 |
| Compound Name | 3-[(3S,5R,8R,9S,10R,13R,14S,17R)-10,14-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-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 | 698.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.351 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 698.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.200278600000003 |
| Inchi | InChI=1S/C35H54O14/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(42)18(13-19)4-5-22-21(34)7-9-33(2)20(8-11-35(22,33)43)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-/m0/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)O)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