6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid

C34H41N3O13 — CID 163170967

About 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid

6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid (PubChem CID 163170967) has the molecular formula C34H41N3O13 and a molecular weight of 699.71 g/mol. Its IUPAC name is 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid
• PubChem CID: 163170967
• Molecular Formula: C34H41N3O13
• Molecular Weight: 699.71 g/mol
• Exact Mass: 699.26
• IUPAC Name: 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid
• SMILES: CNCCOc1ccc(C2C=C(O)c3c(cc(OC4OC(C(=O)O)C(O)(CC5=NC=NC5)C(O)C4O)c(OC4(O)CCCCC4)c3O)O2)cc1
• InChI: InChI=1S/C34H41N3O13/c1-35-11-12-46-20-7-5-18(6-8-20)22-13-21(38)25-23(47-22)14-24(28(26(25)39)50-33(44)9-3-2-4-10-33)48-32-27(40)29(41)34(45,30(49-32)31(42)43)15-19-16-36-17-37-19/h5-8,13-14,17,22,27,29-30,32,35,38-41,44-45H,2-4,9-12,15-16H2,1H3,(H,42,43)
• InChIKey: JMTMUCAXTMPOJA-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 241.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.71
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

The IUPAC name of 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid (CID 163170967) is 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid.

What is the SMILES notation for 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

The canonical SMILES for 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid is CNCCOc1ccc(C2C=C(O)c3c(cc(OC4OC(C(=O)O)C(O)(CC5=NC=NC5)C(O)C4O)c(OC4(O)CCCCC4)c3O)O2)cc1.

What is the InChIKey of 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

The InChIKey is JMTMUCAXTMPOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O13/c1-35-11-12-46-20-7-5-18(6-8-20)22-13-21(38)25-23(47-22)14-24(28(26(25)39)50-33(44)9-3-2-4-10-33)48-32-27(40)29(41)34(45,30(49-32)31(42)43)15-19-16-36-17-37-19/h5-8,13-14,17,22,27,29-30,32,35,38-41,44-45H,2-4,9-12,15-16H2,1H3,(H,42,43).

What are the key properties of 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid has a molecular weight of 699.71 g/mol, XLogP of 1.57, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163170967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).