(3R)-3-[(3S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3H-2-benzofuran-1-one
PubChem CID: 162998700
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R)-3-[(3S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3H-2-benzofuran-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C23H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQFHCINVOSWVHN-IOYHNGJTSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -2.27 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.291 |
| Compound Name | (3R)-3-[(3S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3H-2-benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 500.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5120385428571443 |
| Inchi | InChI=1S/C23H32O12/c1-11(6-7-14-12-4-2-3-5-13(12)20(29)34-14)33-21-18(27)17(26)16(25)15(35-21)8-31-22-19(28)23(30,9-24)10-32-22/h2-5,11,14-19,21-22,24-28,30H,6-10H2,1H3/t11-,14+,15+,16+,17-,18+,19-,21+,22+,23+/m0/s1 |
| Smiles | C[C@@H](CC[C@@H]1C2=CC=CC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients