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

C35H60O21 — CID 163147267

About 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-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-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 163147267) has the molecular formula C35H60O21 and a molecular weight of 816.84 g/mol. Its IUPAC name is 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-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-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 163147267
• Molecular Formula: C35H60O21
• Molecular Weight: 816.84 g/mol
• Exact Mass: 816.36
• IUPAC Name: 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: COC1CC(C2OC3CC(O)CC(OC4OC(CO)C(O)C(O)C4O)C3CC2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)CC(OC)C1O
• InChI: InChI=1S/C35H60O21/c1-11-22(38)26(42)29(45)33(51-11)50-10-21-25(41)28(44)31(47)35(56-21)54-19-8-14-15(52-32(19)12-4-17(48-2)23(39)18(5-12)49-3)6-13(37)7-16(14)53-34-30(46)27(43)24(40)20(9-36)55-34/h11-47H,4-10H2,1-3H3
• InChIKey: ISNROLXWIWSIGU-UHFFFAOYSA-N
• XLogP: -6.06
• TPSA: 325.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.84
LogP ≤ 5	-6.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-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-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 163147267) is 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-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-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-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-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is COC1CC(C2OC3CC(O)CC(OC4OC(CO)C(O)C(O)C4O)C3CC2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)CC(OC)C1O.

What is the InChIKey of 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is ISNROLXWIWSIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O21/c1-11-22(38)26(42)29(45)33(51-11)50-10-21-25(41)28(44)31(47)35(56-21)54-19-8-14-15(52-32(19)12-4-17(48-2)23(39)18(5-12)49-3)6-13(37)7-16(14)53-34-30(46)27(43)24(40)20(9-36)55-34/h11-47H,4-10H2,1-3H3.

What are the key properties of 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-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-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 816.84 g/mol, XLogP of -6.06, 11 rotatable bonds, 12 hydrogen bond donors, and 21 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-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163147267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).