22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol

C32H35N2O6+ — CID 163170832

About 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol

22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol (PubChem CID 163170832) has the molecular formula C32H35N2O6+ and a molecular weight of 543.64 g/mol. Its IUPAC name is 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol.

Molecular Properties

• Compound Name: 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol
• PubChem CID: 163170832
• Molecular Formula: C32H35N2O6+
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.25
• IUPAC Name: 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol
• SMILES: COc1cc(C2Oc3c4c(c5c(c3CC2O)C(CC[NH+]2C=CNC2)Cc2cc(O)ccc2-5)OCCC4)ccc1O
• InChI: InChI=1S/C32H34N2O6/c1-38-27-15-19(4-7-25(27)36)30-26(37)16-24-28-18(8-10-34-11-9-33-17-34)13-20-14-21(35)5-6-22(20)29(28)32-23(31(24)40-30)3-2-12-39-32/h4-7,9,11,14-15,18,26,30,33,35-37H,2-3,8,10,12-13,16-17H2,1H3/p+1
• InChIKey: VHZXZVWMSLDKPX-UHFFFAOYSA-O
• XLogP: 3.08
• TPSA: 104.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol?

The IUPAC name of 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol (CID 163170832) is 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol.

What is the SMILES notation for 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol?

The canonical SMILES for 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol is COc1cc(C2Oc3c4c(c5c(c3CC2O)C(CC[NH+]2C=CNC2)Cc2cc(O)ccc2-5)OCCC4)ccc1O.

What is the InChIKey of 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol?

The InChIKey is VHZXZVWMSLDKPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34N2O6/c1-38-27-15-19(4-7-25(27)36)30-26(37)16-24-28-18(8-10-34-11-9-33-17-34)13-20-14-21(35)5-6-22(20)29(28)32-23(31(24)40-30)3-2-12-39-32/h4-7,9,11,14-15,18,26,30,33,35-37H,2-3,8,10,12-13,16-17H2,1H3/p+1.

What are the key properties of 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol?

22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol has a molecular weight of 543.64 g/mol, XLogP of 3.08, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol is sourced from PubChem (CID 163170832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).