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

C29H35N3O10 — CID 162876798

About 1-[[3-cyclopentyl-1-hydroxy-6-methoxy-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-[[3-cyclopentyl-1-hydroxy-6-methoxy-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 162876798) has the molecular formula C29H35N3O10 and a molecular weight of 585.61 g/mol. Its IUPAC name is 1-[[3-cyclopentyl-1-hydroxy-6-methoxy-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-[[3-cyclopentyl-1-hydroxy-6-methoxy-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: 162876798
• Molecular Formula: C29H35N3O10
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.23
• IUPAC Name: 1-[[3-cyclopentyl-1-hydroxy-6-methoxy-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(C2CCCC2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc1C2=O
• InChI: InChI=1S/C29H35N3O10/c1-31-29(30)32-10-17-14(12-5-3-4-6-12)9-16-21(23(17)35)25(37)20-15(22(16)34)7-13(40-2)8-18(20)41-28-27(39)26(38)24(36)19(11-33)42-28/h7-9,12,19,24,26-28,33,35-36,38-39H,3-6,10-11H2,1-2H3,(H3,30,31,32)/t19-,24-,26+,27-,28-/m1/s1
• InChIKey: LJYVZCFZOKLMPL-YOAJFNSWSA-N
• XLogP: 0.05
• TPSA: 213.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	0.05
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-cyclopentyl-1-hydroxy-6-methoxy-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-[[3-cyclopentyl-1-hydroxy-6-methoxy-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 162876798) is 1-[[3-cyclopentyl-1-hydroxy-6-methoxy-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-[[3-cyclopentyl-1-hydroxy-6-methoxy-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-[[3-cyclopentyl-1-hydroxy-6-methoxy-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(C2CCCC2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc1C2=O.

What is the InChIKey of 1-[[3-cyclopentyl-1-hydroxy-6-methoxy-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 LJYVZCFZOKLMPL-YOAJFNSWSA-N. The full InChI is InChI=1S/C29H35N3O10/c1-31-29(30)32-10-17-14(12-5-3-4-6-12)9-16-21(23(17)35)25(37)20-15(22(16)34)7-13(40-2)8-18(20)41-28-27(39)26(38)24(36)19(11-33)42-28/h7-9,12,19,24,26-28,33,35-36,38-39H,3-6,10-11H2,1-2H3,(H3,30,31,32)/t19-,24-,26+,27-,28-/m1/s1.

What are the key properties of 1-[[3-cyclopentyl-1-hydroxy-6-methoxy-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-[[3-cyclopentyl-1-hydroxy-6-methoxy-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 585.61 g/mol, XLogP of 0.05, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-cyclopentyl-1-hydroxy-6-methoxy-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 162876798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).