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

C43H43N3O14 — CID 163101877

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

[7-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate (PubChem CID 163101877) has the molecular formula C43H43N3O14 and a molecular weight of 825.82 g/mol. Its IUPAC name is [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)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]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate
• PubChem CID: 163101877
• Molecular Formula: C43H43N3O14
• Molecular Weight: 825.82 g/mol
• Exact Mass: 825.27
• IUPAC Name: [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)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)(O)C3OCCN=C(N)N)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O
• InChI: InChI=1S/C43H43N3O14/c1-21-39(54)43(55,56)40(57-14-13-46-42(44)45)41(58-21)60-32-17-29-35(36(51)28(32)15-24-9-6-10-25(18-47)30(24)20-49)38(53)33-26(19-48)16-31(59-22(2)50)27(34(33)37(29)52)12-11-23-7-4-3-5-8-23/h3-12,16-17,20-21,39-41,47-48,51,54-56H,13-15,18-19H2,1-2H3,(H4,44,45,46)
• InChIKey: UIXJCHVGITUMKN-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 290.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.82
LogP ≤ 5	1.48
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)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]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate (CID 163101877) is [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)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]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)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]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)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)(O)C3OCCN=C(N)N)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O.

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

The InChIKey is UIXJCHVGITUMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N3O14/c1-21-39(54)43(55,56)40(57-14-13-46-42(44)45)41(58-21)60-32-17-29-35(36(51)28(32)15-24-9-6-10-25(18-47)30(24)20-49)38(53)33-26(19-48)16-31(59-22(2)50)27(34(33)37(29)52)12-11-23-7-4-3-5-8-23/h3-12,16-17,20-21,39-41,47-48,51,54-56H,13-15,18-19H2,1-2H3,(H4,44,45,46).

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

[7-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate has a molecular weight of 825.82 g/mol, XLogP of 1.48, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate is sourced from PubChem (CID 163101877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).