[2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone
PubChem CID: 101784424
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C25H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMHIRYPMSJBRLU-LCYNERNBSA-N |
| Fcsp3 | 0.48 |
| Logs | -2.771 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.266 |
| Compound Name | [2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 554.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.37579850769231 |
| Inchi | InChI=1S/C25H30O14/c1-9-17(30)19(32)21(34)24(36-9)39-23-15(8-26)38-25(22(35)20(23)33)37-14-7-12(28)6-13(29)16(14)18(31)10-2-4-11(27)5-3-10/h2-7,9,15,17,19-30,32-35H,8H2,1H3/t9-,15+,17-,19+,20+,21+,22+,23+,24-,25+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC(=C3C(=O)C4=CC=C(C=C4)O)O)O)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients