2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine

C27H31N3O9 — CID 163083012

About 2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine

2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine (PubChem CID 163083012) has the molecular formula C27H31N3O9 and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
• PubChem CID: 163083012
• Molecular Formula: C27H31N3O9
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.21
• IUPAC Name: 2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
• SMILES: NC(N)=NCc1cc2c(c(O)c1OC1OC(C3(O)CCCCC3)C(O)C(O)C1O)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C27H31N3O9/c28-26(29)30-11-12-10-15-16(18(32)14-7-3-2-6-13(14)17(15)31)19(33)23(12)38-25-22(36)20(34)21(35)24(39-25)27(37)8-4-1-5-9-27/h2-3,6-7,10,20-22,24-25,33-37H,1,4-5,8-9,11H2,(H4,28,29,30)
• InChIKey: UVMGUQFQLVSAPS-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 218.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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 2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine?

The IUPAC name of 2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine (CID 163083012) is 2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine.

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

The canonical SMILES for 2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine is NC(N)=NCc1cc2c(c(O)c1OC1OC(C3(O)CCCCC3)C(O)C(O)C1O)C(=O)c1ccccc1C2=O.

What is the InChIKey of 2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine?

The InChIKey is UVMGUQFQLVSAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O9/c28-26(29)30-11-12-10-15-16(18(32)14-7-3-2-6-13(14)17(15)31)19(33)23(12)38-25-22(36)20(34)21(35)24(39-25)27(37)8-4-1-5-9-27/h2-3,6-7,10,20-22,24-25,33-37H,1,4-5,8-9,11H2,(H4,28,29,30).

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

2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine has a molecular weight of 541.56 g/mol, XLogP of -0.18, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine is sourced from PubChem (CID 163083012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).