1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl (3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-3-methylpentanedioate
PubChem CID: 10818732
Connections displayed (default: 10).
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| Topological Polar Surface Area | 295.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl (3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-3-methylpentanedioate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C32H44O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKGFJKSBLHABGR-CFYYQMOZSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.13 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.22 |
| Compound Name | 1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl (3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-3-methylpentanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.248 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 732.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0343058235294156 |
| Inchi | InChI=1S/C32H44O19/c1-15(34)48-20-11-32(44,10-18(36)24(20)39)30(43)51-31(2,12-22(37)46-4)13-23(38)47-7-5-6-16-8-17(35)28(19(9-16)45-3)50-29-27(42)26(41)25(40)21(14-33)49-29/h5-6,8-9,18,20-21,24-27,29,33,35-36,39-42,44H,7,10-14H2,1-4H3/b6-5+/t18-,20-,21-,24-,25-,26+,27-,29+,31+,32+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(C(=O)O[C@@](C)(CC(=O)OC)CC(=O)OC/C=C/C2=CC(=C(C(=C2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycosmis Stenocarpa (Plant) Rel Props:Source_db:cmaup_ingredients