3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal

C41H40N5O14+ — CID 163117500

IUPAC3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal
SMILES[H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2C2C=COCC3OC(Oc4c2cc2c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C2=O)C(O)(CCO)C(O)C3O)C(=O)N1
InChIInChI=1S/C41H39N5O14/c42-40-44-37-30(38(55)45-40)43-18-46(37)27-4-2-1-3-22(27)21-8-12-57-17-28-33(53)36(54)41(56,9-11-48)39(59-28)60-34-25(21)14-26-29(35(34)58-16-20(50)7-10-47)32(52)24-13-19(15-49)5-6-23(24)31(26)51/h1-6,8,10,12-14,20-21,28,33,36,39,48-50,53-54,56H,7,9,11,15-18H2,(H2,42,45,55)/p+1
InChIKeyAIHYFZUBROBGAI-UHFFFAOYSA-O
MW826.79 g/mol
LogP-1.71
Rot. Bonds10

About 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal

3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal (PubChem CID 163117500) has the molecular formula C41H40N5O14+ and a molecular weight of 826.79 g/mol. Its IUPAC name is 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal.

Molecular Properties

Compound Name3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal
PubChem CID163117500
Molecular FormulaC41H40N5O14+
Molecular Weight826.79 g/mol
Exact Mass826.26
IUPAC Name3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal
SMILES[H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2C2C=COCC3OC(Oc4c2cc2c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C2=O)C(O)(CCO)C(O)C3O)C(=O)N1
InChIInChI=1S/C41H39N5O14/c42-40-44-37-30(38(55)45-40)43-18-46(37)27-4-2-1-3-22(27)21-8-12-57-17-28-33(53)36(54)41(56,9-11-48)39(59-28)60-34-25(21)14-26-29(35(34)58-16-20(50)7-10-47)32(52)24-13-19(15-49)5-6-23(24)31(26)51/h1-6,8,10,12-14,20-21,28,33,36,39,48-50,53-54,56H,7,9,11,15-18H2,(H2,42,45,55)/p+1
InChIKeyAIHYFZUBROBGAI-UHFFFAOYSA-O
XLogP-1.71
TPSA291.62 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.79
LogP ≤ 5-1.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal?
The IUPAC name of 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal (CID 163117500) is 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal.
What is the SMILES notation for 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal?
The canonical SMILES for 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal is [H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2C2C=COCC3OC(Oc4c2cc2c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C2=O)C(O)(CCO)C(O)C3O)C(=O)N1.
What is the InChIKey of 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal?
The InChIKey is AIHYFZUBROBGAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H39N5O14/c42-40-44-37-30(38(55)45-40)43-18-46(37)27-4-2-1-3-22(27)21-8-12-57-17-28-33(53)36(54)41(56,9-11-48)39(59-28)60-34-25(21)14-26-29(35(34)58-16-20(50)7-10-47)32(52)24-13-19(15-49)5-6-23(24)31(26)51/h1-6,8,10,12-14,20-21,28,33,36,39,48-50,53-54,56H,7,9,11,15-18H2,(H2,42,45,55)/p+1.
What are the key properties of 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal?
3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal has a molecular weight of 826.79 g/mol, XLogP of -1.71, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]butanal is sourced from PubChem (CID 163117500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).