[(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

C59H69O35+ — CID 163970003

IUPAC[(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILESCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(O[C@@H]5OC(COC(=O)c6ccc(O[C@@H]7OC(COC(=O)c8ccc(O)cc8)[C@@H](O)C(O)C7O)cc6)[C@@H](O)C(O[C@@H]6OC(CO)[C@@H](O)C(O)C6O)C5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)C(O)[C@@H]2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C59H68O35/c1-19-36(65)42(71)46(75)55(85-19)84-18-34-40(69)45(74)48(77)57(92-34)89-31-14-26-27(62)12-25(13-30(26)88-51(31)22-10-28(63)37(66)29(64)11-22)87-59-50(79)52(94-58-49(78)43(72)38(67)32(15-60)90-58)41(70)35(93-59)17-83-54(81)21-4-8-24(9-5-21)86-56-47(76)44(73)39(68)33(91-56)16-82-53(80)20-2-6-23(61)7-3-20/h2-14,19,32-36,38-50,52,55-60,65,67-79H,15-18H2,1H3,(H4-,61,62,63,64,66,80)/p+1/t19?,32?,33?,34?,35?,36-,38+,39+,40+,41+,42?,43?,44?,45?,46?,47?,48?,49?,50?,52?,55+,56+,57+,58-,59+/m0/s1
InChIKeySPENZYRNCUOIRK-ULTSSVKGSA-O
MW1338.17 g/mol
LogP-5.15
Rot. Bonds19

About [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

[(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 163970003) has the molecular formula C59H69O35+ and a molecular weight of 1338.17 g/mol. Its IUPAC name is [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
PubChem CID163970003
Molecular FormulaC59H69O35+
Molecular Weight1338.17 g/mol
Exact Mass1337.36
IUPAC Name[(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILESCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(O[C@@H]5OC(COC(=O)c6ccc(O[C@@H]7OC(COC(=O)c8ccc(O)cc8)[C@@H](O)C(O)C7O)cc6)[C@@H](O)C(O[C@@H]6OC(CO)[C@@H](O)C(O)C6O)C5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)C(O)[C@@H]2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C59H68O35/c1-19-36(65)42(71)46(75)55(85-19)84-18-34-40(69)45(74)48(77)57(92-34)89-31-14-26-27(62)12-25(13-30(26)88-51(31)22-10-28(63)37(66)29(64)11-22)87-59-50(79)52(94-58-49(78)43(72)38(67)32(15-60)90-58)41(70)35(93-59)17-83-54(81)21-4-8-24(9-5-21)86-56-47(76)44(73)39(68)33(91-56)16-82-53(80)20-2-6-23(61)7-3-20/h2-14,19,32-36,38-50,52,55-60,65,67-79H,15-18H2,1H3,(H4-,61,62,63,64,66,80)/p+1/t19?,32?,33?,34?,35?,36-,38+,39+,40+,41+,42?,43?,44?,45?,46?,47?,48?,49?,50?,52?,55+,56+,57+,58-,59+/m0/s1
InChIKeySPENZYRNCUOIRK-ULTSSVKGSA-O
XLogP-5.15
TPSA560.80 Ų
H-Bond Donors20
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.17
LogP ≤ 5-5.15
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 74977048
(2S,3R,4S,5S,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163191204
2-methyl-6-[[3,4,5-trihydroxy-6-[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 74977036
3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 74976982
[(2R,3S,4R,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 163188046
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 101119371
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol
CID 157009998
2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride
CID 14034148
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol chloride
CID 166642510
(2R,3R,4S,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 154496407
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 101029603
2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74976926

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
The IUPAC name of [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (CID 163970003) is [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate.
What is the SMILES notation for [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
The canonical SMILES for [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate is CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(O[C@@H]5OC(COC(=O)c6ccc(O[C@@H]7OC(COC(=O)c8ccc(O)cc8)[C@@H](O)C(O)C7O)cc6)[C@@H](O)C(O[C@@H]6OC(CO)[C@@H](O)C(O)C6O)C5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)C(O)[C@@H]2O)C(O)C(O)[C@H]1O.
What is the InChIKey of [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
The InChIKey is SPENZYRNCUOIRK-ULTSSVKGSA-O. The full InChI is InChI=1S/C59H68O35/c1-19-36(65)42(71)46(75)55(85-19)84-18-34-40(69)45(74)48(77)57(92-34)89-31-14-26-27(62)12-25(13-30(26)88-51(31)22-10-28(63)37(66)29(64)11-22)87-59-50(79)52(94-58-49(78)43(72)38(67)32(15-60)90-58)41(70)35(93-59)17-83-54(81)21-4-8-24(9-5-21)86-56-47(76)44(73)39(68)33(91-56)16-82-53(80)20-2-6-23(61)7-3-20/h2-14,19,32-36,38-50,52,55-60,65,67-79H,15-18H2,1H3,(H4-,61,62,63,64,66,80)/p+1/t19?,32?,33?,34?,35?,36-,38+,39+,40+,41+,42?,43?,44?,45?,46?,47?,48?,49?,50?,52?,55+,56+,57+,58-,59+/m0/s1.
What are the key properties of [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
[(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 1338.17 g/mol, XLogP of -5.15, 19 rotatable bonds, 20 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[4-[[(3R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 163970003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).