[(2R,3R,4R,5R,6R)-3-acetyloxy-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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)oxan-4-yl] acetate
PubChem CID: 162901585
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| Topological Polar Surface Area | 296.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-3-acetyloxy-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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)oxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C44H64O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRCUGOXHKVXQMR-BMAZBURSSA-N |
| Fcsp3 | 0.8409090909090909 |
| Logs | -2.76 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.45 |
| Compound Name | [(2R,3R,4R,5R,6R)-3-acetyloxy-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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)oxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 912.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 912.399 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 913.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.848651200000004 |
| Inchi | InChI=1S/C44H64O20/c1-19(47)58-37-35(63-40-36(31(51)27(49)18-57-40)64-39-34(54)33(53)32(52)28(15-45)61-39)29(16-46)62-41(38(37)59-20(2)48)60-23-7-10-42(3)22(14-23)5-6-26-25(42)8-11-43(4)24(9-12-44(26,43)55)21-13-30(50)56-17-21/h8,11,13,22-29,31-41,45-46,49,51-55H,5-7,9-10,12,14-18H2,1-4H3/t22-,23+,24-,25+,26-,27-,28-,29-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43-,44+/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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients