[(2R,3R,4R,5S,6S)-2-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 163189323
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-2-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C30H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUPLIRADYZEBCV-MBIIODOYSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -2.378 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.041 |
| Compound Name | [(2R,3R,4R,5S,6S)-2-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 638.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0978044666666684 |
| Inchi | InChI=1S/C30H38O15/c1-13-22(35)27(44-20(34)7-4-14-2-5-16(33)6-3-14)26(39)30(41-13)42-18-10-15(11-31)21-17(18)8-9-40-28(21)45-29-25(38)24(37)23(36)19(12-32)43-29/h2-10,13,17-19,21-33,35-39H,11-12H2,1H3/b7-4+/t13-,17-,18+,19+,21+,22-,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C=C([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients