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

C26H31N3O11 — CID 163055380

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

1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 163055380) has the molecular formula C26H31N3O11 and a molecular weight of 561.54 g/mol. Its IUPAC name is 1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
• PubChem CID: 163055380
• Molecular Formula: C26H31N3O11
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.20
• IUPAC Name: 1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
• SMILES: C/N=C(\N)NCc1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O
• InChI: InChI=1S/C26H31N3O11/c1-9-4-10-17(20(33)11(9)6-29-26(27)28-2)22(35)18-14(5-13(38-3)12(7-30)16(18)19(10)32)39-25-24(37)23(36)21(34)15(8-31)40-25/h4-5,15,21,23-25,30-31,33-34,36-37H,6-8H2,1-3H3,(H3,27,28,29)/t15-,21-,23+,24-,25-/m1/s1
• InChIKey: JZWLRLIQRQGVON-MGGJLQIDSA-N
• XLogP: -1.81
• TPSA: 233.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine (CID 163055380) is 1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine.

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

The canonical SMILES for 1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine is C/N=C(\N)NCc1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O.

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

The InChIKey is JZWLRLIQRQGVON-MGGJLQIDSA-N. The full InChI is InChI=1S/C26H31N3O11/c1-9-4-10-17(20(33)11(9)6-29-26(27)28-2)22(35)18-14(5-13(38-3)12(7-30)16(18)19(10)32)39-25-24(37)23(36)21(34)15(8-31)40-25/h4-5,15,21,23-25,30-31,33-34,36-37H,6-8H2,1-3H3,(H3,27,28,29)/t15-,21-,23+,24-,25-/m1/s1.

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

1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 561.54 g/mol, XLogP of -1.81, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 163055380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).