[(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C36H56N4O9 — CID 123510822

About [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

[(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 123510822) has the molecular formula C36H56N4O9 and a molecular weight of 688.86 g/mol. Its IUPAC name is [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 123510822
• Molecular Formula: C36H56N4O9
• Molecular Weight: 688.86 g/mol
• Exact Mass: 688.40
• IUPAC Name: [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: COC1C=C/C=C(\C)C(=O)Nc2cc(O)c(/N=C\CCCCCN)c(c2O)C(OC)C(C)CC(OC)C(OC)C(C)C=C(C)C1OC(N)=O
• InChI: InChI=1S/C36H56N4O9/c1-21-14-13-15-27(45-5)33(49-36(38)44)23(3)18-22(2)32(47-7)28(46-6)19-24(4)34(48-8)29-30(39-17-12-10-9-11-16-37)26(41)20-25(31(29)42)40-35(21)43/h13-15,17-18,20,22,24,27-28,32-34,41-42H,9-12,16,19,37H2,1-8H3,(H2,38,44)(H,40,43)/b15-13?,21-14+,23-18?,39-17-
• InChIKey: IPRGSDOHTFZSJM-IAOIEBNGSA-N
• XLogP: 5.58
• TPSA: 197.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.86
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 123510822) is [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

What is the SMILES notation for [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is COC1C=C/C=C(\C)C(=O)Nc2cc(O)c(/N=C\CCCCCN)c(c2O)C(OC)C(C)CC(OC)C(OC)C(C)C=C(C)C1OC(N)=O.

What is the InChIKey of [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The InChIKey is IPRGSDOHTFZSJM-IAOIEBNGSA-N. The full InChI is InChI=1S/C36H56N4O9/c1-21-14-13-15-27(45-5)33(49-36(38)44)23(3)18-22(2)32(47-7)28(46-6)19-24(4)34(48-8)29-30(39-17-12-10-9-11-16-37)26(41)20-25(31(29)42)40-35(21)43/h13-15,17-18,20,22,24,27-28,32-34,41-42H,9-12,16,19,37H2,1-8H3,(H2,38,44)(H,40,43)/b15-13?,21-14+,23-18?,39-17-.

What are the key properties of [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

[(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 688.86 g/mol, XLogP of 5.58, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-19-(6-aminohexylideneamino)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 123510822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).