4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C41H44N4O12 — CID 163014409

About 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163014409) has the molecular formula C41H44N4O12 and a molecular weight of 784.82 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163014409
• Molecular Formula: C41H44N4O12
• Molecular Weight: 784.82 g/mol
• Exact Mass: 784.30
• IUPAC Name: 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CNC1CCC2CC3c4ccccc4C=C(c4cc(O)ccc4-c4cc(=O)c5c(O)c(O)c(OC6OC(C(=O)O)C(O)C(O)(CN=C(N)N)C6O)cc5o4)C3C1C2
• InChI: InChI=1S/C41H44N4O12/c1-44-26-9-6-17-10-23-20-5-3-2-4-18(20)12-24(31(23)25(26)11-17)22-13-19(46)7-8-21(22)28-14-27(47)32-29(55-28)15-30(33(48)34(32)49)56-39-37(51)41(54,16-45-40(42)43)36(50)35(57-39)38(52)53/h2-5,7-8,12-15,17,23,25-26,31,35-37,39,44,46,48-51,54H,6,9-11,16H2,1H3,(H,52,53)(H4,42,43,45)
• InChIKey: BBGUOHZDXDMBQF-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 283.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.82
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163014409) is 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CNC1CCC2CC3c4ccccc4C=C(c4cc(O)ccc4-c4cc(=O)c5c(O)c(O)c(OC6OC(C(=O)O)C(O)C(O)(CN=C(N)N)C6O)cc5o4)C3C1C2.

What is the InChIKey of 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BBGUOHZDXDMBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4O12/c1-44-26-9-6-17-10-23-20-5-3-2-4-18(20)12-24(31(23)25(26)11-17)22-13-19(46)7-8-21(22)28-14-27(47)32-29(55-28)15-30(33(48)34(32)49)56-39-37(51)41(54,16-45-40(42)43)36(50)35(57-39)38(52)53/h2-5,7-8,12-15,17,23,25-26,31,35-37,39,44,46,48-51,54H,6,9-11,16H2,1H3,(H,52,53)(H4,42,43,45).

What are the key properties of 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 784.82 g/mol, XLogP of 2.15, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163014409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).