[(2S,3S,4R,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 163195078
Connections displayed (default: 10).
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| Topological Polar Surface Area | 267.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,4R,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C34H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPAGXLBCLUUXRW-KNLFCFOGSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -2.867 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.453 |
| Compound Name | [(2S,3S,4R,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 736.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5443604307692325 |
| Inchi | InChI=1S/C34H40O18/c1-17(37)48-31-25(15-47-26(40)10-6-18-4-8-20(38)22(12-18)45-2)49-33(30(44)29(31)43)52-34(16-36)32(28(42)24(14-35)51-34)50-27(41)11-7-19-5-9-21(39)23(13-19)46-3/h4-13,24-25,28-33,35-36,38-39,42-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25+,28-,29-,30-,31-,32+,33-,34+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclamen Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients