[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 163031428
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 206.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C36H40O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCEGHLRRCGSNLJ-FWPYAJAMSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.116 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.089 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 744.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 744.227 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 744.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.764230026415097 |
| Inchi | InChI=1S/C36H40O17/c1-15(37)46-12-24-28(38)29(39)30(40)35(51-24)53-33-32(45-5)25(44-4)13-48-36(33)52-31-18-10-22(43-3)21(42-2)9-17(18)26(27-19(31)11-47-34(27)41)16-6-7-20-23(8-16)50-14-49-20/h6-10,24-25,28-30,32-33,35-36,38-40H,11-14H2,1-5H3/t24-,25-,28-,29+,30-,32+,33-,35+,36+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=C4COC(=O)C4=C(C5=CC(=C(C=C53)OC)OC)C6=CC7=C(C=C6)OCO7)OC)OC)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemsleya Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients