(3S)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID: 6324778
Connections displayed (default: 10).
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| Topological Polar Surface Area | 307.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C34H40O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZQLZVPXUSLRLJ-GMFFTIKUSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.626 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.175 |
| Compound Name | (3S)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.211 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 768.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.719938059259263 |
| Inchi | InChI=1S/C34H40O20/c1-33(45,9-21(38)39)10-22(40)49-11-20-24(41)26(43)29(54-32-30(44)34(46,12-35)13-50-32)31(52-20)53-28-25(42)23-17(37)7-15(47-2)8-19(23)51-27(28)14-4-5-16(36)18(6-14)48-3/h4-8,20,24,26,29-32,35-37,41,43-46H,9-13H2,1-3H3,(H,38,39)/t20-,24-,26+,29-,30+,31+,32+,33+,34-/m1/s1 |
| Smiles | C[C@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients