1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate

C51H53O29+ — CID 163119062

IUPAC1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
SMILESO=C(CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O)OCC1OC(OCC2OC(OC3=Cc4c(O)cc(O)cc4[OH+]C3c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C51H52O29/c52-19-3-1-17(2-4-19)28-12-25(56)37-24(55)9-21(10-30(37)75-28)74-50-46(69)43(66)40(63)33(79-50)15-72-36(60)13-35(59)71-14-32-39(62)42(65)45(68)49(78-32)73-16-34-41(64)44(67)47(70)51(80-34)77-31-11-22-23(54)7-20(53)8-29(22)76-48(31)18-5-26(57)38(61)27(58)6-18/h1-12,32-34,39-55,57-58,61-70H,13-16H2/p+1
InChIKeyAWEZITLVHRSOOA-UHFFFAOYSA-O
MW1129.96 g/mol
LogP-2.25
Rot. Bonds15

About 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate

1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate (PubChem CID 163119062) has the molecular formula C51H53O29+ and a molecular weight of 1129.96 g/mol. Its IUPAC name is 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate.

Molecular Properties

Compound Name1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
PubChem CID163119062
Molecular FormulaC51H53O29+
Molecular Weight1129.96 g/mol
Exact Mass1129.27
IUPAC Name1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
SMILESO=C(CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O)OCC1OC(OCC2OC(OC3=Cc4c(O)cc(O)cc4[OH+]C3c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C51H52O29/c52-19-3-1-17(2-4-19)28-12-25(56)37-24(55)9-21(10-30(37)75-28)74-50-46(69)43(66)40(63)33(79-50)15-72-36(60)13-35(59)71-14-32-39(62)42(65)45(68)49(78-32)73-16-34-41(64)44(67)47(70)51(80-34)77-31-11-22-23(54)7-20(53)8-29(22)76-48(31)18-5-26(57)38(61)27(58)6-18/h1-12,32-34,39-55,57-58,61-70H,13-16H2/p+1
InChIKeyAWEZITLVHRSOOA-UHFFFAOYSA-O
XLogP-2.25
TPSA474.67 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.96
LogP ≤ 5-2.25
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
CID 11968428
3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163124732
4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 163140653
3-[[(2R,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 160672708
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4R,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163152946
3-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163123698
1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate
CID 163132556
5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 163011040
5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 14308521
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163118302
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163184122
[(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 163177708

Frequently Asked Questions

What is the IUPAC name of 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate?
The IUPAC name of 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate (CID 163119062) is 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate.
What is the SMILES notation for 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate?
The canonical SMILES for 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate is O=C(CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O)OCC1OC(OCC2OC(OC3=Cc4c(O)cc(O)cc4[OH+]C3c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate?
The InChIKey is AWEZITLVHRSOOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H52O29/c52-19-3-1-17(2-4-19)28-12-25(56)37-24(55)9-21(10-30(37)75-28)74-50-46(69)43(66)40(63)33(79-50)15-72-36(60)13-35(59)71-14-32-39(62)42(65)45(68)49(78-32)73-16-34-41(64)44(67)47(70)51(80-34)77-31-11-22-23(54)7-20(53)8-29(22)76-48(31)18-5-26(57)38(61)27(58)6-18/h1-12,32-34,39-55,57-58,61-70H,13-16H2/p+1.
What are the key properties of 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate?
1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate has a molecular weight of 1129.96 g/mol, XLogP of -2.25, 15 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate is sourced from PubChem (CID 163119062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).