[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-carboxylate
PubChem CID: 11969016
Connections displayed (default: 10).
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| Topological Polar Surface Area | 249.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C29H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNQVYIPIVGQAMR-CMDHUHDISA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -3.585 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.073 |
| Compound Name | [(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 622.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.34264392727273 |
| Inchi | InChI=1S/C29H34O15/c30-10-19-21(33)23(35)25(37)28(42-19)41-16-7-8-17-15(14(16)6-3-12-1-4-13(32)5-2-12)9-18(40-17)27(39)44-29-26(38)24(36)22(34)20(11-31)43-29/h1-2,4-5,7-9,19-26,28-38H,3,6,10-11H2/t19-,20+,21-,22+,23+,24+,25-,26-,28-,29+/m1/s1 |
| Smiles | C1=CC(=CC=C1CCC2=C(C=CC3=C2C=C(O3)C(=O)O[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scorzonera Humilis (Plant) Rel Props:Source_db:cmaup_ingredients