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Oxytroflavoside G

PubChem CID: 60200370

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Compound Synonyms Oxytroflavoside G, 1391144-89-0, 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one, 3-((2S,3R,4S,5R,6R)-4,5-dihydroxy-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one, CHEMBL2071423, HY-N12268, DA-56526, CS-0897033
Topological Polar Surface Area 293.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 53.0
Isotope Atom Count 0.0
Molecular Complexity 1280.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Prediction Hob 0.0
Xlogp -1.7
Molecular Formula C34H42O19
Prediction Swissadme 0.0
Inchi Key JGDLCWFCXJLERP-DMXBUQNHSA-N
Fcsp3 0.5588235294117647
Logs -3.44
Rotatable Bond Count 9.0
Logd -0.11
Compound Name Oxytroflavoside G
Prediction Hob Swissadme 0.0
Exact Mass 754.232
Formal Charge 0.0
Monoisotopic Mass 754.232
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 754.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Esol -2.712080426415097
Inchi InChI=1S/C34H42O19/c1-11-20(37)24(41)27(44)32(48-11)47-10-18-22(39)26(43)31(53-33-28(45)25(42)21(38)12(2)49-33)34(51-18)52-30-23(40)19-16(36)8-15(46-3)9-17(19)50-29(30)13-4-6-14(35)7-5-13/h4-9,11-12,18,20-22,24-28,31-39,41-45H,10H2,1-3H3/t11-,12-,18+,20-,21-,22-,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0