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

C42H43N3O12 — CID 162984957

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

[7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate (PubChem CID 162984957) has the molecular formula C42H43N3O12 and a molecular weight of 781.82 g/mol. Its IUPAC name is [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-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-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate
• PubChem CID: 162984957
• Molecular Formula: C42H43N3O12
• Molecular Weight: 781.82 g/mol
• Exact Mass: 781.28
• IUPAC Name: [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-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(CO)c3)c(O)c1C2=O
• InChI: InChI=1S/C42H43N3O12/c1-21-35(49)39(53)40(54-14-13-45-42(43)44)41(55-21)57-31-18-29-34(36(50)28(31)16-24-9-6-10-25(15-24)19-46)38(52)32-26(20-47)17-30(56-22(2)48)27(33(32)37(29)51)12-11-23-7-4-3-5-8-23/h3-12,15,17-18,21,35,39-41,46-47,49-50,53H,13-14,16,19-20H2,1-2H3,(H4,43,44,45)
• InChIKey: YGIGVOYSOJGDSE-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 253.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.82
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-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-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate (CID 162984957) is [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-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-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-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-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-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(CO)c3)c(O)c1C2=O.

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

The InChIKey is YGIGVOYSOJGDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N3O12/c1-21-35(49)39(53)40(54-14-13-45-42(43)44)41(55-21)57-31-18-29-34(36(50)28(31)16-24-9-6-10-25(15-24)19-46)38(52)32-26(20-47)17-30(56-22(2)48)27(33(32)37(29)51)12-11-23-7-4-3-5-8-23/h3-12,15,17-18,21,35,39-41,46-47,49-50,53H,13-14,16,19-20H2,1-2H3,(H4,43,44,45).

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

[7-[3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate has a molecular weight of 781.82 g/mol, XLogP of 2.34, 13 rotatable bonds, 7 hydrogen bond donors, and 13 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-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate is sourced from PubChem (CID 162984957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).