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

C26H31N3O12 — CID 162910317

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

1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 162910317) has the molecular formula C26H31N3O12 and a molecular weight of 577.54 g/mol. Its IUPAC name is 1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-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-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
• PubChem CID: 162910317
• Molecular Formula: C26H31N3O12
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.19
• IUPAC Name: 1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-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@](O)(CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O
• InChI: InChI=1S/C26H31N3O12/c1-9-4-10-16(19(33)11(9)6-29-25(27)28-2)20(34)17-14(5-13(39-3)12(7-30)15(17)18(10)32)40-24-22(36)21(35)23(37)26(38,8-31)41-24/h4-5,21-24,30-31,33,35-38H,6-8H2,1-3H3,(H3,27,28,29)/t21-,22-,23+,24-,26-/m1/s1
• InChIKey: MQCKBIOLZNFFHP-HROMDODWSA-N
• XLogP: -2.49
• TPSA: 253.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-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-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine (CID 162910317) is 1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-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-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-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-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-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@](O)(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-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

The InChIKey is MQCKBIOLZNFFHP-HROMDODWSA-N. The full InChI is InChI=1S/C26H31N3O12/c1-9-4-10-16(19(33)11(9)6-29-25(27)28-2)20(34)17-14(5-13(39-3)12(7-30)15(17)18(10)32)40-24-22(36)21(35)23(37)26(38,8-31)41-24/h4-5,21-24,30-31,33,35-38H,6-8H2,1-3H3,(H3,27,28,29)/t21-,22-,23+,24-,26-/m1/s1.

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

1-[[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 577.54 g/mol, XLogP of -2.49, 7 rotatable bonds, 9 hydrogen bond donors, and 13 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-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 162910317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).