(2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C33H57O21+ — CID 163166067

About (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 163166067) has the molecular formula C33H57O21+ and a molecular weight of 789.80 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 163166067
• Molecular Formula: C33H57O21+
• Molecular Weight: 789.80 g/mol
• Exact Mass: 789.34
• IUPAC Name: (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-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](OC3CC4C(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/C33H56O21/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/h9-47H,2-8H2,1H3/p+1/t9-,10?,11?,12?,13?,14?,15?,16?,17?,18+,19+,20-,21?,22+,23+,24+,25-,26-,27+,28+,29+,30?,31+,32+,33+/m1/s1
• InChIKey: HFVYDVGBSSLSPB-FFQNYJFMSA-O
• XLogP: -7.86
• 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	789.80
LogP ≤ 5	-7.86
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 163166067) is (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-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](OC3CC4C(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,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is HFVYDVGBSSLSPB-FFQNYJFMSA-O. The full InChI is InChI=1S/C33H56O21/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/h9-47H,2-8H2,1H3/p+1/t9-,10?,11?,12?,13?,14?,15?,16?,17?,18+,19+,20-,21?,22+,23+,24+,25-,26-,27+,28+,29+,30?,31+,32+,33+/m1/s1.

What are the key properties of (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

(2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 789.80 g/mol, XLogP of -7.86, 9 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163166067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).