3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid

C38H62O24 — CID 162804085

About 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid

3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid (PubChem CID 162804085) has the molecular formula C38H62O24 and a molecular weight of 902.89 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid
• PubChem CID: 162804085
• Molecular Formula: C38H62O24
• Molecular Weight: 902.89 g/mol
• Exact Mass: 902.36
• IUPAC Name: 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid
• SMILES: COC1CC(C2OC3CC(O)CC(OC4OC(CO)C(O)C(O)C4O)C3CC2OC2OC(COC3OC(C)C(OC(=O)CC(=O)O)C(O)C3O)C(O)C(O)C2O)CC(OC)C1O
• InChI: InChI=1S/C38H62O24/c1-12-34(62-24(43)9-23(41)42)30(49)33(52)36(56-12)55-11-22-27(46)29(48)32(51)38(61-22)59-20-8-15-16(57-35(20)13-4-18(53-2)25(44)19(5-13)54-3)6-14(40)7-17(15)58-37-31(50)28(47)26(45)21(10-39)60-37/h12-22,25-40,44-52H,4-11H2,1-3H3,(H,41,42)
• InChIKey: DAQASEGNUPSJFW-UHFFFAOYSA-N
• XLogP: -6.04
• TPSA: 369.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.89
LogP ≤ 5	-6.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid (CID 162804085) is 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid is COC1CC(C2OC3CC(O)CC(OC4OC(CO)C(O)C(O)C4O)C3CC2OC2OC(COC3OC(C)C(OC(=O)CC(=O)O)C(O)C3O)C(O)C(O)C2O)CC(OC)C1O.

What is the InChIKey of 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid?

The InChIKey is DAQASEGNUPSJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O24/c1-12-34(62-24(43)9-23(41)42)30(49)33(52)36(56-12)55-11-22-27(46)29(48)32(51)38(61-22)59-20-8-15-16(57-35(20)13-4-18(53-2)25(44)19(5-13)54-3)6-14(40)7-17(15)58-37-31(50)28(47)26(45)21(10-39)60-37/h12-22,25-40,44-52H,4-11H2,1-3H3,(H,41,42).

What are the key properties of 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid?

3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 902.89 g/mol, XLogP of -6.04, 14 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-dihydroxy-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]oxan-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 162804085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).