2-[4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 101717931
Connections displayed (default: 10).
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| Topological Polar Surface Area | 304.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 2-[4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C35H46O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMOZDAZMZLYVSG-DNFTWFENSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.716 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.098 |
| Compound Name | 2-[4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| 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 | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7846952444444493 |
| Inchi | InChI=1S/C35H46O19/c1-14-24(40)26(42)29(45)33(50-14)49-13-22-25(41)27(43)30(46)35(53-22)54-32-15(2)51-34(31(47)28(32)44)52-21-7-4-17(12-20(21)38)9-10-48-23(39)8-5-16-3-6-18(36)19(37)11-16/h3-8,11-12,14-15,22,24-38,40-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27-,28-,29+,30+,31+,32-,33+,34-,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)OC4=C(C=C(C=C4)CCOC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)C)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Pilosum (Plant) Rel Props:Source_db:npass_chem_all