[(2R,3S,4S,5R,6R)-5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 6439542
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C29H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCCFIJRHQPECRS-FRSGXZDMSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.637 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.216 |
| Compound Name | [(2R,3S,4S,5R,6R)-5-(3,4-dihydroxyphenyl)-6-ethoxy-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 624.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.743988581818184 |
| Inchi | InChI=1S/C29H36O15/c1-3-40-28-29(39,15-6-8-17(31)19(33)11-15)26(38)25(44-21(34)9-5-14-4-7-16(30)18(32)10-14)20(43-28)12-41-27-24(37)23(36)22(35)13(2)42-27/h4-11,13,20,22-28,30-33,35-39H,3,12H2,1-2H3/b9-5+/t13-,20+,22-,23+,24+,25+,26-,27+,28+,29+/m0/s1 |
| Smiles | CCO[C@H]1[C@]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)(C4=CC(=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Forskahlii (Plant) Rel Props:Source_db:cmaup_ingredients