3-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 162894277
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C26H28O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBQUOGOTPYKVSJ-RVVRSLIOSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.518 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.193 |
| Compound Name | 3-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1096494878048806 |
| Inchi | InChI=1S/C26H28O15/c27-7-15-23(40-25-20(35)17(32)13(31)8-37-25)19(34)21(36)26(39-15)41-24-18(33)16-12(30)5-11(29)6-14(16)38-22(24)9-1-3-10(28)4-2-9/h1-6,13,15,17,19-21,23,25-32,34-36H,7-8H2/t13-,15-,17+,19-,20-,21-,23+,25+,26+/m0/s1 |
| Smiles | C1[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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients