25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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

C43H42N7O11+ — CID 163126736

About 25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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 163126736) has the molecular formula C43H42N7O11+ and a molecular weight of 832.85 g/mol. Its IUPAC name is 25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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: 163126736
• Molecular Formula: C43H42N7O11+
• Molecular Weight: 832.85 g/mol
• Exact Mass: 832.29
• IUPAC Name: 25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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(c4OCCO)C(=O)c4ccccc4C2=O)C(OCCc2ccnc(N)c2)C(O)C3O)C(=O)N1
• InChI: InChI=1S/C43H41N7O11/c44-30-17-21(9-12-46-30)10-15-58-39-36(55)35(54)29-19-57-14-11-22(23-5-3-4-8-28(23)50-20-47-32-40(50)48-43(45)49-41(32)56)26-18-27-31(34(53)25-7-2-1-6-24(25)33(27)52)38(59-16-13-51)37(26)61-42(39)60-29/h1-9,12,17-18,22,29,35-36,39,42,51,54-55H,10-11,13-16,19-20H2,(H2,44,46)(H2,45,49,56)/p+1
• InChIKey: DPBHZFSDECUSHO-UHFFFAOYSA-O
• XLogP: 0.21
• TPSA: 262.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.85
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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 163126736) is 25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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(c4OCCO)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]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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 DPBHZFSDECUSHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H41N7O11/c44-30-17-21(9-12-46-30)10-15-58-39-36(55)35(54)29-19-57-14-11-22(23-5-3-4-8-28(23)50-20-47-32-40(50)48-43(45)49-41(32)56)26-18-27-31(34(53)25-7-2-1-6-24(25)33(27)52)38(59-16-13-51)37(26)61-42(39)60-29/h1-9,12,17-18,22,29,35-36,39,42,51,54-55H,10-11,13-16,19-20H2,(H2,44,46)(H2,45,49,56)/p+1.

What are the key properties of 25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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 832.85 g/mol, XLogP of 0.21, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-4-(2-hydroxyethoxy)-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 163126736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).