methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 10842393
Connections displayed (default: 10).
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| Topological Polar Surface Area | 261.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C32H40O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIWWLKDHHMGRQL-SKMDTYRSSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.142 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.131 |
| Compound Name | methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.227 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 696.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6719732448979634 |
| Inchi | InChI=1S/C32H40O17/c1-43-29(42)18-11-45-30(22-15(10-33)5-8-17(18)22)49-32-28(41)26(39)24(37)20(48-32)13-46-31-27(40)25(38)23(36)19(47-31)12-44-21(35)9-4-14-2-6-16(34)7-3-14/h2-7,9,11,17,19-20,22-28,30-34,36-41H,8,10,12-13H2,1H3/b9-4-/t17-,19-,20-,22-,23-,24-,25+,26+,27-,28-,30+,31-,32+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients