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

C35H45N5O12 — CID 163174307

About 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-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)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine (PubChem CID 163174307) has the molecular formula C35H45N5O12 and a molecular weight of 727.77 g/mol. Its IUPAC name is 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-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)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine
• PubChem CID: 163174307
• Molecular Formula: C35H45N5O12
• Molecular Weight: 727.77 g/mol
• Exact Mass: 727.31
• IUPAC Name: 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine
• SMILES: C/N=C(\N)NC(CCO)c1c(C)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CCC4=CCNC(N)=C4)C(O)C3O)cc(OC)c(CO)c1C2=O
• InChI: InChI=1S/C35H45N5O12/c1-15-10-17-26(29(45)24(15)19(6-9-41)40-34(37)38-2)30(46)27-21(12-20(50-3)18(13-42)25(27)28(17)44)51-33-31(47)32(48)35(49,22(14-43)52-33)7-4-16-5-8-39-23(36)11-16/h5,10-12,19,22,31-33,39,41-43,45,47-49H,4,6-9,13-14,36H2,1-3H3,(H3,37,38,40)
• InChIKey: WQASFQVXOVPCKH-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 291.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.77
LogP ≤ 5	-1.41
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-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-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)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine (CID 163174307) is 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-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)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-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)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine is C/N=C(\N)NC(CCO)c1c(C)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CCC4=CCNC(N)=C4)C(O)C3O)cc(OC)c(CO)c1C2=O.

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

The InChIKey is WQASFQVXOVPCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O12/c1-15-10-17-26(29(45)24(15)19(6-9-41)40-34(37)38-2)30(46)27-21(12-20(50-3)18(13-42)25(27)28(17)44)51-33-31(47)32(48)35(49,22(14-43)52-33)7-4-16-5-8-39-23(36)11-16/h5,10-12,19,22,31-33,39,41-43,45,47-49H,4,6-9,13-14,36H2,1-3H3,(H3,37,38,40).

What are the key properties of 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-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)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine has a molecular weight of 727.77 g/mol, XLogP of -1.41, 12 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine is sourced from PubChem (CID 163174307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).