1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine

C30H37N3O10 — CID 162827597

About 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine

1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 162827597) has the molecular formula C30H37N3O10 and a molecular weight of 599.64 g/mol. Its IUPAC name is 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
• PubChem CID: 162827597
• Molecular Formula: C30H37N3O10
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.25
• IUPAC Name: 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
• SMILES: C/N=C(\N)NCc1c(C2CCCCC2)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)C(O)C3O)cc(OC)cc1C2=O
• InChI: InChI=1S/C30H37N3O10/c1-32-30(31)33-11-18-15(13-6-4-3-5-7-13)10-17-22(24(18)36)26(38)21-16(23(17)35)8-14(41-2)9-19(21)42-29-28(40)27(39)25(37)20(12-34)43-29/h8-10,13,20,25,27-29,34,36-37,39-40H,3-7,11-12H2,1-2H3,(H3,31,32,33)
• InChIKey: KJAMDZFGDUBQTE-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 213.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

The IUPAC name of 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine (CID 162827597) is 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine.

What is the SMILES notation for 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

The canonical SMILES for 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine is C/N=C(\N)NCc1c(C2CCCCC2)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)C(O)C3O)cc(OC)cc1C2=O.

What is the InChIKey of 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

The InChIKey is KJAMDZFGDUBQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O10/c1-32-30(31)33-11-18-15(13-6-4-3-5-7-13)10-17-22(24(18)36)26(38)21-16(23(17)35)8-14(41-2)9-19(21)42-29-28(40)27(39)25(37)20(12-34)43-29/h8-10,13,20,25,27-29,34,36-37,39-40H,3-7,11-12H2,1-2H3,(H3,31,32,33).

What are the key properties of 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 599.64 g/mol, XLogP of 0.44, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 162827597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).