methyl (5R,6R,7R,8S)-7-(hydroxymethyl)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
PubChem CID: 10887221
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 271.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (5R,6R,7R,8S)-7-(hydroxymethyl)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C35H46O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIVNNGDLABRQBL-RMEFFHMBSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -2.136 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.115 |
| Compound Name | methyl (5R,6R,7R,8S)-7-(hydroxymethyl)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.263 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 770.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6523952444444485 |
| Inchi | InChI=1S/C35H46O19/c1-45-19-5-13(6-20(46-2)32(19)47-3)23-14-7-17-18(51-12-50-17)8-15(14)31(16(9-36)24(23)33(44)48-4)54-35-30(43)28(41)26(39)22(53-35)11-49-34-29(42)27(40)25(38)21(10-37)52-34/h5-8,16,21-31,34-43H,9-12H2,1-4H3/t16-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30+,31+,34+,35-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]([C@@H]([C@@H](C3=CC4=C(C=C23)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)CO)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients