(2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C33H43O21+ — CID 163179872

About (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 163179872) has the molecular formula C33H43O21+ and a molecular weight of 775.69 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 163179872
• Molecular Formula: C33H43O21+
• Molecular Weight: 775.69 g/mol
• Exact Mass: 775.23
• IUPAC Name: (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: C[C@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[OH+]C3c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C33H42O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-47H,7-8H2,1H3/p+1/t9-,18-,19+,20+,22-,23+,24+,25+,26-,27-,28-,29+,30?,31-,32-,33-/m1/s1
• InChIKey: YRJOPEXNHFQMOX-RZJPCILRSA-O
• XLogP: -4.31
• TPSA: 351.40 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.69
LogP ≤ 5	-4.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 163179872) is (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is C[C@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[OH+]C3c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is YRJOPEXNHFQMOX-RZJPCILRSA-O. The full InChI is InChI=1S/C33H42O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-47H,7-8H2,1H3/p+1/t9-,18-,19+,20+,22-,23+,24+,25+,26-,27-,28-,29+,30?,31-,32-,33-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 775.69 g/mol, XLogP of -4.31, 9 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163179872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).