3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
PubChem CID: 5318649
Connections displayed (default: 10).
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| Topological Polar Surface Area | 313.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C34H42O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAPBCTKCEDCANU-QNUDDIGYSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -3.835 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.193 |
| Compound Name | 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.227 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 770.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.586637259259264 |
| Inchi | InChI=1S/C34H42O20/c1-10-20(38)23(41)26(44)33(49-10)53-29-11(2)50-32(28(46)25(29)43)48-9-18-21(39)24(42)27(45)34(52-18)54-31-22(40)19-15(37)7-13(35)8-17(19)51-30(31)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-21,23-29,32-39,41-46H,9H2,1-3H3/t10-,11-,18+,20-,21+,23+,24-,25-,26+,27+,28+,29-,32+,33-,34-/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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients