[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate
PubChem CID: 101600989
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C31H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLTVKNMUKVSKPH-DYLVKDBTSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -3.26 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.144 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 668.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9763351702127703 |
| Inchi | InChI=1S/C31H40O16/c1-14-22(33)24(35)26(37)30(44-14)47-28-19(41-3)11-16(12-20(28)42-4)29(39)43-13-21-23(34)25(36)27(38)31(46-21)45-17-8-7-15(6-5-9-32)10-18(17)40-2/h5-8,10-12,14,21-27,30-38H,9,13H2,1-4H3/b6-5+/t14-,21+,22-,23+,24+,25-,26+,27+,30-,31+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2OC)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C(C=C4)/C=C/CO)OC)O)O)O)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kalopanax Septemlobus (Plant) Rel Props:Source_db:cmaup_ingredients