25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione

C41H38N7O10+ — CID 163173736

About 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione

25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione (PubChem CID 163173736) has the molecular formula C41H38N7O10+ and a molecular weight of 788.79 g/mol. Its IUPAC name is 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione.

Molecular Properties

• Compound Name: 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione
• PubChem CID: 163173736
• Molecular Formula: C41H38N7O10+
• Molecular Weight: 788.79 g/mol
• Exact Mass: 788.27
• IUPAC Name: 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione
• SMILES: [H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2C2CCOCC3OC(Oc4c2cc2c(c4O)C(=O)c4ccccc4C2=O)C(OCCc2ccnc(N)c2)C(O)C3O)C(=O)N1
• InChI: InChI=1S/C41H37N7O10/c42-28-15-19(9-12-44-28)10-14-56-37-35(53)33(51)27-17-55-13-11-20(21-5-3-4-8-26(21)48-18-45-30-38(48)46-41(43)47-39(30)54)24-16-25-29(34(52)36(24)58-40(37)57-27)32(50)23-7-2-1-6-22(23)31(25)49/h1-9,12,15-16,20,27,33,35,37,40,51-53H,10-11,13-14,17-18H2,(H2,42,44)(H2,43,47,54)/p+1
• InChIKey: WKKFACWKFFWXQB-UHFFFAOYSA-O
• XLogP: 0.54
• TPSA: 252.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.79
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione?

The IUPAC name of 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione (CID 163173736) is 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione.

What is the SMILES notation for 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione?

The canonical SMILES for 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione is [H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2C2CCOCC3OC(Oc4c2cc2c(c4O)C(=O)c4ccccc4C2=O)C(OCCc2ccnc(N)c2)C(O)C3O)C(=O)N1.

What is the InChIKey of 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione?

The InChIKey is WKKFACWKFFWXQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H37N7O10/c42-28-15-19(9-12-44-28)10-14-56-37-35(53)33(51)27-17-55-13-11-20(21-5-3-4-8-26(21)48-18-45-30-38(48)46-41(43)47-39(30)54)24-16-25-29(34(52)36(24)58-40(37)57-27)32(50)23-7-2-1-6-22(23)31(25)49/h1-9,12,15-16,20,27,33,35,37,40,51-53H,10-11,13-14,17-18H2,(H2,42,44)(H2,43,47,54)/p+1.

What are the key properties of 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione?

25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione has a molecular weight of 788.79 g/mol, XLogP of 0.54, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione is sourced from PubChem (CID 163173736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).