[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-acetyloxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID: 101773877
Connections displayed (default: 10).
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| Topological Polar Surface Area | 268.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-acetyloxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C41H44O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZCUKNHEZJTCLY-CYPMYLNHSA-N |
| Fcsp3 | 0.4634146341463415 |
| Logs | -5.055 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.91 |
| Compound Name | [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-acetyloxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 872.238 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 872.238 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 872.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.369616141935484 |
| Inchi | InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3/t17-,31-,34-,35-,36+,37+,38+,39-,40+,41-/m1/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=C(C4=O)C5=CC=C(C=C5)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients