[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID: 10745487
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| Topological Polar Surface Area | 223.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C24H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOLXCIMAVBSZMY-JKCNAQEDSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.76 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.541 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 562.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5910763538461552 |
| Inchi | InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(27)36-9-15-17(28)19(30)20(31)23(37-15)39-24(10-26)22(32)18(29)14(8-25)38-24/h4-7,14-15,17-20,22-23,25-26,28-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24+/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)O)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients