1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine

C40H45N5O11 — CID 162793346

About 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine

1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 162793346) has the molecular formula C40H45N5O11 and a molecular weight of 771.82 g/mol. Its IUPAC name is 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine
• PubChem CID: 162793346
• Molecular Formula: C40H45N5O11
• Molecular Weight: 771.82 g/mol
• Exact Mass: 771.31
• IUPAC Name: 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine
• SMILES: C/N=C(\N)NCc1c(CCc2ccccc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O
• InChI: InChI=1S/C40H45N5O11/c1-43-39(42)45-17-24-22(9-8-20-6-4-3-5-7-20)15-23-31(34(24)49)35(50)32-27(16-26(54-2)25(18-46)30(32)33(23)48)55-38-36(51)37(52)40(53,28(19-47)56-38)12-10-21-11-13-44-29(41)14-21/h3-7,11,13-16,28,36-38,46-47,49,51-53H,8-10,12,17-19H2,1-2H3,(H2,41,44)(H3,42,43,45)/t28-,36-,37-,38-,40-/m1/s1
• InChIKey: NSPKFYNWDHBKSU-GWMXNLSWSA-N
• XLogP: 0.65
• TPSA: 272.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.82
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine?

The IUPAC name of 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine (CID 162793346) is 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine.

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

The canonical SMILES for 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine is C/N=C(\N)NCc1c(CCc2ccccc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O.

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

The InChIKey is NSPKFYNWDHBKSU-GWMXNLSWSA-N. The full InChI is InChI=1S/C40H45N5O11/c1-43-39(42)45-17-24-22(9-8-20-6-4-3-5-7-20)15-23-31(34(24)49)35(50)32-27(16-26(54-2)25(18-46)30(32)33(23)48)55-38-36(51)37(52)40(53,28(19-47)56-38)12-10-21-11-13-44-29(41)14-21/h3-7,11,13-16,28,36-38,46-47,49,51-53H,8-10,12,17-19H2,1-2H3,(H2,41,44)(H3,42,43,45)/t28-,36-,37-,38-,40-/m1/s1.

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

1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 771.82 g/mol, XLogP of 0.65, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 162793346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).