[7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate

C46H48N2O13 — CID 162997306

About [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate

[7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate (PubChem CID 162997306) has the molecular formula C46H48N2O13 and a molecular weight of 836.89 g/mol. Its IUPAC name is [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate
• PubChem CID: 162997306
• Molecular Formula: C46H48N2O13
• Molecular Weight: 836.89 g/mol
• Exact Mass: 836.32
• IUPAC Name: [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCO)c1)C(=O)c1cc(OC3OC(C4CCCC4)C(O)C(O)C3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O
• InChI: InChI=1S/C46H48N2O13/c1-22(52)59-33-18-27(20-50)35-36(29(33)13-12-23-6-4-7-24(16-23)14-15-49)39(54)31-19-34(60-46-43(58)41(56)42(57)44(61-46)25-8-2-3-9-25)30(38(53)37(31)40(35)55)17-26-10-5-11-28(45(47)48)32(26)21-51/h4-7,10-13,16,18-19,21,25,41-46,49-50,53,56-58H,2-3,8-9,14-15,17,20,47-48H2,1H3
• InChIKey: HJTGLYAQSSTLJZ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 269.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.89
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate?

The IUPAC name of [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate (CID 162997306) is [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate.

What is the SMILES notation for [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate?

The canonical SMILES for [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCO)c1)C(=O)c1cc(OC3OC(C4CCCC4)C(O)C(O)C3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O.

What is the InChIKey of [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate?

The InChIKey is HJTGLYAQSSTLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O13/c1-22(52)59-33-18-27(20-50)35-36(29(33)13-12-23-6-4-7-24(16-23)14-15-49)39(54)31-19-34(60-46-43(58)41(56)42(57)44(61-46)25-8-2-3-9-25)30(38(53)37(31)40(35)55)17-26-10-5-11-28(45(47)48)32(26)21-51/h4-7,10-13,16,18-19,21,25,41-46,49-50,53,56-58H,2-3,8-9,14-15,17,20,47-48H2,1H3.

What are the key properties of [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate?

[7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate has a molecular weight of 836.89 g/mol, XLogP of 2.99, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl)oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-1-[2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate is sourced from PubChem (CID 162997306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).