[(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
PubChem CID: 145949007
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| Compound Synonyms | CHEMBL4299275 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C38H58O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVEIWCWYYKAMOE-OBNONVSFSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -2.63 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.201 |
| Compound Name | [(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.383 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 738.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.475881600000004 |
| Inchi | InChI=1S/C38H58O14/c1-18-31(52-34-30(44)29(43)28(42)26(16-39)51-34)32(46-5)33(49-19(2)40)35(48-18)50-22-8-11-36(3)21(15-22)6-7-25-24(36)9-12-37(4)23(10-13-38(25,37)45)20-14-27(41)47-17-20/h14,18,21-26,28-35,39,42-45H,6-13,15-17H2,1-5H3/t18-,21+,22-,23+,24-,25+,26-,28-,29+,30-,31-,32+,33-,34+,35-,36-,37+,38-/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)C)OC(=O)C)OC)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients