1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine

C42H50N6O13 — CID 162812092

About 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine

1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 162812092) has the molecular formula C42H50N6O13 and a molecular weight of 846.89 g/mol. Its IUPAC name is 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
• PubChem CID: 162812092
• Molecular Formula: C42H50N6O13
• Molecular Weight: 846.89 g/mol
• Exact Mass: 846.34
• IUPAC Name: 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
• SMILES: CCc1c(OC)cc(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=O)c3ccnc(N)c3)C(O)C2O)c2c1C(=O)c1cc(CCCCO)c(CN/C(N)=N/C)c(O)c1C2=O
• InChI: InChI=1S/C42H50N6O13/c1-4-23-26(59-3)15-27(34-32(23)35(53)24-13-21(7-5-6-12-49)25(17-47-41(44)45-2)36(54)33(24)37(34)55)60-40-38(56)39(57)42(58,28(19-50)61-40)16-22(20-10-11-46-29(43)14-20)18-48-30(51)8-9-31(48)52/h8-11,13-15,22,28,38-40,49-50,54,56-58H,4-7,12,16-19H2,1-3H3,(H2,43,46)(H3,44,45,47)
• InChIKey: WXWXQAQEMQKFKB-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 309.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.89
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?

The IUPAC name of 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (CID 162812092) is 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine.

What is the SMILES notation for 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?

The canonical SMILES for 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine is CCc1c(OC)cc(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=O)c3ccnc(N)c3)C(O)C2O)c2c1C(=O)c1cc(CCCCO)c(CN/C(N)=N/C)c(O)c1C2=O.

What is the InChIKey of 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?

The InChIKey is WXWXQAQEMQKFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O13/c1-4-23-26(59-3)15-27(34-32(23)35(53)24-13-21(7-5-6-12-49)25(17-47-41(44)45-2)36(54)33(24)37(34)55)60-40-38(56)39(57)42(58,28(19-50)61-40)16-22(20-10-11-46-29(43)14-20)18-48-30(51)8-9-31(48)52/h8-11,13-15,22,28,38-40,49-50,54,56-58H,4-7,12,16-19H2,1-3H3,(H2,43,46)(H3,44,45,47).

What are the key properties of 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?

1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 846.89 g/mol, XLogP of -0.29, 16 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 162812092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).