[(2R,3S,4R,5S,6S)-2-[[(3R,5S,8S,9R,10S,13S,14R,17S)-10-formyl-14-hydroxy-13-methyl-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: 145948993
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| Compound Synonyms | CHEMBL4299261 |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2R,3S,4R,5S,6S)-2-[[(3R,5S,8S,9R,10S,13S,14R,17S)-10-formyl-14-hydroxy-13-methyl-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 | 0.3 |
| Molecular Formula | C38H56O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFTYEQWDSBMMNY-YSVUQGOESA-N |
| Fcsp3 | 0.868421052631579 |
| Logs | -3.864 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.872 |
| Compound Name | [(2R,3S,4R,5S,6S)-2-[[(3R,5S,8S,9R,10S,13S,14R,17S)-10-formyl-14-hydroxy-13-methyl-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 | 752.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.362 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 752.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8665762000000043 |
| Inchi | InChI=1S/C38H56O15/c1-18-31(53-34-30(45)29(44)28(43)26(15-39)52-34)32(47-4)33(50-19(2)41)35(49-18)51-22-7-11-37(17-40)21(14-22)5-6-25-24(37)8-10-36(3)23(9-12-38(25,36)46)20-13-27(42)48-16-20/h13,17-18,21-26,28-35,39,43-46H,5-12,14-16H2,1-4H3/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=O)OC(=O)C)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