[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate
PubChem CID: 162660924
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4764309 |
|---|---|
| Topological Polar Surface Area | 311.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C40H48O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVOGUHTYJUNQSC-AIUGDTPHSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.866 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.743 |
| Compound Name | [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 880.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 880.264 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 880.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.383840141935487 |
| Inchi | InChI=1S/C40H48O22/c1-15-35(56-17(3)42)32(49)33(50)38(55-15)54-14-26-29(46)31(48)37(62-39-34(51)36(57-18(4)43)30(47)27(60-39)13-53-16(2)41)40(61-26)58-21-10-22(44)28-23(45)12-24(59-25(28)11-21)19-6-8-20(52-5)9-7-19/h6-12,15,26-27,29-40,44,46-51H,13-14H2,1-5H3/t15-,26+,27+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39-,40+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)OC(=O)C)O)O)O)O)O)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients