1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine

C40H49N7O10 — CID 163170344

About 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine

1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (PubChem CID 163170344) has the molecular formula C40H49N7O10 and a molecular weight of 787.87 g/mol. Its IUPAC name is 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
• PubChem CID: 163170344
• Molecular Formula: C40H49N7O10
• Molecular Weight: 787.87 g/mol
• Exact Mass: 787.35
• IUPAC Name: 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
• SMILES: C/N=C(\N)NC1CCC(CC2=CNC(N)C=C2)c2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CCC4=CCNC(N)=C4)C(O)C2O)cc(OC)cc1C3=O
• InChI: InChI=1S/C40H49N7O10/c1-44-39(43)47-25-5-4-20(11-19-3-6-28(41)46-16-19)22-15-24-32(34(50)30(22)25)35(51)31-23(33(24)49)13-21(55-2)14-26(31)56-38-36(52)37(53)40(54,27(17-48)57-38)9-7-18-8-10-45-29(42)12-18/h3,6,8,12-16,20,25,27-28,36-38,45-46,48,50,52-54H,4-5,7,9-11,17,41-42H2,1-2H3,(H3,43,44,47)
• InChIKey: VCSQBCCVFGHJMB-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 289.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.87
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

The IUPAC name of 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (CID 163170344) is 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.

What is the SMILES notation for 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

The canonical SMILES for 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is C/N=C(\N)NC1CCC(CC2=CNC(N)C=C2)c2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CCC4=CCNC(N)=C4)C(O)C2O)cc(OC)cc1C3=O.

What is the InChIKey of 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

The InChIKey is VCSQBCCVFGHJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N7O10/c1-44-39(43)47-25-5-4-20(11-19-3-6-28(41)46-16-19)22-15-24-32(34(50)30(22)25)35(51)31-23(33(24)49)13-21(55-2)14-26(31)56-38-36(52)37(53)40(54,27(17-48)57-38)9-7-18-8-10-45-29(42)12-18/h3,6,8,12-16,20,25,27-28,36-38,45-46,48,50,52-54H,4-5,7,9-11,17,41-42H2,1-2H3,(H3,43,44,47).

What are the key properties of 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine has a molecular weight of 787.87 g/mol, XLogP of 0.01, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is sourced from PubChem (CID 163170344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).