[(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] acetate
PubChem CID: 163009354
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C38H54O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJWBVNPECJLENU-GWRFPYNUSA-N |
| Fcsp3 | 0.8157894736842105 |
| Logs | -4.766 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.71 |
| Compound Name | [(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.346 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 750.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0493770000000024 |
| Inchi | InChI=1S/C38H54O15/c1-18(40)49-32-31(53-34-30(45)29(44)26(42)17-48-34)27(15-39)52-35(33(32)50-19(2)41)51-22-7-10-36(3)21(14-22)5-6-25-24(36)8-11-37(4)23(9-12-38(25,37)46)20-13-28(43)47-16-20/h8,11,13,21-27,29-35,39,42,44-46H,5-7,9-10,12,14-17H2,1-4H3/t21-,22+,23-,24+,25-,26-,27-,29+,30-,31-,32-,33-,34+,35-,36+,37-,38+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C=C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients