2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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

C39H67O25+ — CID 163173511

About 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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

2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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 163173511) has the molecular formula C39H67O25+ and a molecular weight of 935.94 g/mol. Its IUPAC name is 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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: 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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: 163173511
• Molecular Formula: C39H67O25+
• Molecular Weight: 935.94 g/mol
• Exact Mass: 935.40
• IUPAC Name: 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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: CC1OC(OCC2OC(OC3CC4C(OC5OC(CO)C(O)C(O)C5O)CC(O)CC4[OH+]C3C3CCC(O)C(OC4OC(CO)C(O)C(O)C4O)C3)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C39H66O25/c1-11-23(44)27(48)31(52)36(57-11)56-10-22-26(47)30(51)34(55)39(64-22)61-19-7-14-16(5-13(42)6-17(14)59-37-32(53)28(49)24(45)20(8-40)62-37)58-35(19)12-2-3-15(43)18(4-12)60-38-33(54)29(50)25(46)21(9-41)63-38/h11-55H,2-10H2,1H3/p+1
• InChIKey: HDUVTHNRWSDAMR-UHFFFAOYSA-O
• XLogP: -9.01
• TPSA: 410.32 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.94
LogP ≤ 5	-9.01
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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 163173511) is 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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 CC1OC(OCC2OC(OC3CC4C(OC5OC(CO)C(O)C(O)C5O)CC(O)CC4[OH+]C3C3CCC(O)C(OC4OC(CO)C(O)C(O)C4O)C3)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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 HDUVTHNRWSDAMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H66O25/c1-11-23(44)27(48)31(52)36(57-11)56-10-22-26(47)30(51)34(55)39(64-22)61-19-7-14-16(5-13(42)6-17(14)59-37-32(53)28(49)24(45)20(8-40)62-37)58-35(19)12-2-3-15(43)18(4-12)60-38-33(54)29(50)25(46)21(9-41)63-38/h11-55H,2-10H2,1H3/p+1.

What are the key properties of 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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?

2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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 935.94 g/mol, XLogP of -9.01, 12 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-[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 163173511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).