[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID: 11968497
Connections displayed (default: 10).
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| Topological Polar Surface Area | 257.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C36H46O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCOMQTOUSWASRA-NRZKAHDTSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 19.0 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.263 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 782.263 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 782.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7012735454545482 |
| Inchi | InChI=1S/C36H46O19/c1-45-20-11-18(12-21(46-2)32(20)49-5)7-9-26(39)51-16-25-28(41)30(43)31(44)35(52-25)55-36(17-38)34(29(42)24(15-37)54-36)53-27(40)10-8-19-13-22(47-3)33(50-6)23(14-19)48-4/h7-14,24-25,28-31,34-35,37-38,41-44H,15-17H2,1-6H3/b9-7+,10-8+/t24-,25-,28-,29-,30+,31-,34+,35-,36+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients