3-hydroxy-4-[[23,24,25-trihydroxy-18,25-bis(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

C43H44N5O15+ — CID 163175356

IUPAC3-hydroxy-4-[[23,24,25-trihydroxy-18,25-bis(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(CCO)=COCC3OC(Oc4c2cc2c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C2=O)C(O)(CCO)C(O)C3O)C(=O)N1
InChIInChI=1S/C43H43N5O15/c44-42-46-39-32(40(58)47-42)45-19-48(39)28-4-2-1-3-24(28)30-21(7-10-49)16-60-18-29-35(56)38(57)43(59,9-12-51)41(62-29)63-36-27(30)14-26-31(37(36)61-17-22(53)8-11-50)34(55)25-13-20(15-52)5-6-23(25)33(26)54/h1-6,11,13-14,16,22,29-30,35,38,41,49,51-53,56-57,59H,7-10,12,15,17-19H2,(H2,44,47,58)/p+1
InChIKeyXALVRZHXDXOCRZ-UHFFFAOYSA-O
MW870.84 g/mol
LogP-1.96
Rot. Bonds12

About 3-hydroxy-4-[[23,24,25-trihydroxy-18,25-bis(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-18,25-bis(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 163175356) has the molecular formula C43H44N5O15+ and a molecular weight of 870.84 g/mol. Its IUPAC name is 3-hydroxy-4-[[23,24,25-trihydroxy-18,25-bis(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-18,25-bis(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 CID163175356
Molecular FormulaC43H44N5O15+
Molecular Weight870.84 g/mol
Exact Mass870.28
IUPAC Name3-hydroxy-4-[[23,24,25-trihydroxy-18,25-bis(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(CCO)=COCC3OC(Oc4c2cc2c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C2=O)C(O)(CCO)C(O)C3O)C(=O)N1
InChIInChI=1S/C43H43N5O15/c44-42-46-39-32(40(58)47-42)45-19-48(39)28-4-2-1-3-24(28)30-21(7-10-49)16-60-18-29-35(56)38(57)43(59,9-12-51)41(62-29)63-36-27(30)14-26-31(37(36)61-17-22(53)8-11-50)34(55)25-13-20(15-52)5-6-23(25)33(26)54/h1-6,11,13-14,16,22,29-30,35,38,41,49,51-53,56-57,59H,7-10,12,15,17-19H2,(H2,44,47,58)/p+1
InChIKeyXALVRZHXDXOCRZ-UHFFFAOYSA-O
XLogP-1.96
TPSA311.85 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.84
LogP ≤ 5-1.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

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-18,25-bis(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[23,24,25-trihydroxy-18,25-bis(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-18,25-bis(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 163175356) is 3-hydroxy-4-[[23,24,25-trihydroxy-18,25-bis(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-18,25-bis(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-18,25-bis(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(CCO)=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-18,25-bis(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 XALVRZHXDXOCRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H43N5O15/c44-42-46-39-32(40(58)47-42)45-19-48(39)28-4-2-1-3-24(28)30-21(7-10-49)16-60-18-29-35(56)38(57)43(59,9-12-51)41(62-29)63-36-27(30)14-26-31(37(36)61-17-22(53)8-11-50)34(55)25-13-20(15-52)5-6-23(25)33(26)54/h1-6,11,13-14,16,22,29-30,35,38,41,49,51-53,56-57,59H,7-10,12,15,17-19H2,(H2,44,47,58)/p+1.
What are the key properties of 3-hydroxy-4-[[23,24,25-trihydroxy-18,25-bis(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-18,25-bis(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 870.84 g/mol, XLogP of -1.96, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[23,24,25-trihydroxy-18,25-bis(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 163175356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).