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

C41H50N6O13 — CID 163144752

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

1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine (PubChem CID 163144752) has the molecular formula C41H50N6O13 and a molecular weight of 834.88 g/mol. Its IUPAC name is 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine
• PubChem CID: 163144752
• Molecular Formula: C41H50N6O13
• Molecular Weight: 834.88 g/mol
• Exact Mass: 834.34
• IUPAC Name: 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine
• SMILES: CCc1c(OC)cc(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=O)C3=CCNC(N)=C3)C(O)C2O)c2c1C(=O)c1cc(C)c(C(CCO)N/C(N)=N/C)c(O)c1C2=O
• InChI: InChI=1S/C41H50N6O13/c1-5-21-24(58-4)14-25(33-31(21)34(52)22-12-18(2)30(35(53)32(22)36(33)54)23(9-11-48)46-40(43)44-3)59-39-37(55)38(56)41(57,26(17-49)60-39)15-20(19-8-10-45-27(42)13-19)16-47-28(50)6-7-29(47)51/h6-8,12-14,20,23,26,37-39,45,48-49,53,55-57H,5,9-11,15-17,42H2,1-4H3,(H3,43,44,46)
• InChIKey: LCYKLOVLOZQPEP-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 309.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.88
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	10
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine (CID 163144752) is 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine.

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

The canonical SMILES for 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine is CCc1c(OC)cc(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=O)C3=CCNC(N)=C3)C(O)C2O)c2c1C(=O)c1cc(C)c(C(CCO)N/C(N)=N/C)c(O)c1C2=O.

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

The InChIKey is LCYKLOVLOZQPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O13/c1-5-21-24(58-4)14-25(33-31(21)34(52)22-12-18(2)30(35(53)32(22)36(33)54)23(9-11-48)46-40(43)44-3)59-39-37(55)38(56)41(57,26(17-49)60-39)15-20(19-8-10-45-27(42)13-19)16-47-28(50)6-7-29(47)51/h6-8,12-14,20,23,26,37-39,45,48-49,53,55-57H,5,9-11,15-17,42H2,1-4H3,(H3,43,44,46).

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

1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine has a molecular weight of 834.88 g/mol, XLogP of -1.19, 14 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine is sourced from PubChem (CID 163144752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).