(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-[(3R)-3-(hydroxymethyl)-7-methoxy-2-[4-methoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxane-3,4,5-triol
PubChem CID: 21550277
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | TYQGBLPJVZRCFL-OOCCSLRTSA-N |
| Fcsp3 | 0.5625 |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 48.0 |
| Compound Name | (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-[(3R)-3-(hydroxymethyl)-7-methoxy-2-[4-methoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.247 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 682.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-[(3R)-3-(hydroxymethyl)-7-methoxy-2-[4-methoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -2.5268664000000034 |
| Inchi | InChI=1S/C32H42O16/c1-42-18-6-5-15(10-19(18)45-32-28(41)26(39)24(37)22(13-35)47-32)29-17(11-33)16-8-14(9-20(43-2)30(16)48-29)4-3-7-44-31-27(40)25(38)23(36)21(12-34)46-31/h3-6,8-10,17,21-29,31-41H,7,11-13H2,1-2H3/b4-3+/t17-,21+,22+,23+,24+,25+,26+,27+,28+,29?,31+,32+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C2[C@H](C3=C(O2)C(=CC(=C3)/C=C/CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)OC)CO)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O |
| Xlogp | -1.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C32H42O16 |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients