[7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate

C42H45N5O11 — CID 162838593

About [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate

[7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate (PubChem CID 162838593) has the molecular formula C42H45N5O11 and a molecular weight of 795.85 g/mol. Its IUPAC name is [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate
• PubChem CID: 162838593
• Molecular Formula: C42H45N5O11
• Molecular Weight: 795.85 g/mol
• Exact Mass: 795.31
• IUPAC Name: [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(OC3OC(C)C(O)C(O)C3OCCN=C(N)N)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O
• InChI: InChI=1S/C42H45N5O11/c1-20-34(50)38(54)39(55-14-13-47-42(45)46)41(56-20)58-30-18-28-33(35(51)27(30)16-23-9-6-10-24(15-23)40(43)44)37(53)31-25(19-48)17-29(57-21(2)49)26(32(31)36(28)52)12-11-22-7-4-3-5-8-22/h3-12,15,17-18,20,34,38-41,48,50-51,54H,13-14,16,19,43-44H2,1-2H3,(H4,45,46,47)
• InChIKey: UNQVRXGPVAHQSA-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 285.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.85
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate?

The IUPAC name of [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate (CID 162838593) is [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate.

What is the SMILES notation for [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate?

The canonical SMILES for [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(OC3OC(C)C(O)C(O)C3OCCN=C(N)N)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O.

What is the InChIKey of [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate?

The InChIKey is UNQVRXGPVAHQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N5O11/c1-20-34(50)38(54)39(55-14-13-47-42(45)46)41(56-20)58-30-18-28-33(35(51)27(30)16-23-9-6-10-24(15-23)40(43)44)37(53)31-25(19-48)17-29(57-21(2)49)26(32(31)36(28)52)12-11-22-7-4-3-5-8-22/h3-12,15,17-18,20,34,38-41,48,50-51,54H,13-14,16,19,43-44H2,1-2H3,(H4,45,46,47).

What are the key properties of [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate?

[7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate has a molecular weight of 795.85 g/mol, XLogP of 1.77, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate is sourced from PubChem (CID 162838593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).