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),7,9,11,15,18-heptaene-6,13-dione

C43H40N7O11+ — CID 163148011

IUPAC25-[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),7,9,11,15,18-heptaene-6,13-dione
SMILES[H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2C2C=COCC3OC(Oc4c2cc2c(c4OCCO)C(=O)c4ccccc4C2=O)C(OCCc2ccnc(N)c2)C(O)C3O)C(=O)N1
InChIInChI=1S/C43H39N7O11/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/h1-9,11-12,14,17-18,22,29,35-36,39,42,51,54-55H,10,13,15-16,19-20H2,(H2,44,46)(H2,45,49,56)/p+1
InChIKeyMHOBFDLDCDVORZ-UHFFFAOYSA-O
MW830.83 g/mol
LogP0.33
Rot. Bonds9

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),7,9,11,15,18-heptaene-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),7,9,11,15,18-heptaene-6,13-dione (PubChem CID 163148011) has the molecular formula C43H40N7O11+ and a molecular weight of 830.83 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),7,9,11,15,18-heptaene-6,13-dione.

Molecular Properties

Compound Name25-[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),7,9,11,15,18-heptaene-6,13-dione
PubChem CID163148011
Molecular FormulaC43H40N7O11+
Molecular Weight830.83 g/mol
Exact Mass830.28
IUPAC Name25-[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),7,9,11,15,18-heptaene-6,13-dione
SMILES[H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2C2C=COCC3OC(Oc4c2cc2c(c4OCCO)C(=O)c4ccccc4C2=O)C(OCCc2ccnc(N)c2)C(O)C3O)C(=O)N1
InChIInChI=1S/C43H39N7O11/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/h1-9,11-12,14,17-18,22,29,35-36,39,42,51,54-55H,10,13,15-16,19-20H2,(H2,44,46)(H2,45,49,56)/p+1
InChIKeyMHOBFDLDCDVORZ-UHFFFAOYSA-O
XLogP0.33
TPSA262.00 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.83
LogP ≤ 50.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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),7,9,11,15,18-heptaene-6,13-dione with MolForge

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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),7,9,11,15,18-heptaene-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),7,9,11,15,18-heptaene-6,13-dione (CID 163148011) 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),7,9,11,15,18-heptaene-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),7,9,11,15,18-heptaene-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),7,9,11,15,18-heptaene-6,13-dione is [H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2C2C=COCC3OC(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),7,9,11,15,18-heptaene-6,13-dione?
The InChIKey is MHOBFDLDCDVORZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H39N7O11/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/h1-9,11-12,14,17-18,22,29,35-36,39,42,51,54-55H,10,13,15-16,19-20H2,(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),7,9,11,15,18-heptaene-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),7,9,11,15,18-heptaene-6,13-dione has a molecular weight of 830.83 g/mol, XLogP of 0.33, 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),7,9,11,15,18-heptaene-6,13-dione is sourced from PubChem (CID 163148011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).