[(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate

C72H116N8O18 — CID 159268375

About [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate

[(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate (PubChem CID 159268375) has the molecular formula C72H116N8O18 and a molecular weight of 1381.76 g/mol. Its IUPAC name is [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate
• PubChem CID: 159268375
• Molecular Formula: C72H116N8O18
• Molecular Weight: 1381.76 g/mol
• Exact Mass: 1380.84
• IUPAC Name: [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate
• SMILES: COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCN)=C(C2=O)C(OC)C(C)CC(OC)C(OC)C(C)/C=C(\C)C1OC(N)=O.COC1/C=C\CC(C)C(=O)NC2=CC(=O)C=C(C2=O)C(OC)C(C)CC(OC)C(OC)C(C)/C=C(\C)C1OC(N)=O.NCCCCCCN
• InChI: InChI=1S/C36H56N4O9.C30H44N2O9.C6H16N2/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;1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35;7-5-3-1-2-4-6-8/h13-15,18,20,22,24,27-28,32-34,39H,9-12,16-17,19,37H2,1-8H3,(H2,38,44)(H,40,43);9,11-12,14-17,19,23-24,26-28H,10,13H2,1-8H3,(H2,31,36)(H,32,35);1-8H2/b15-13-,21-14+,23-18+;11-9-,18-12+
• InChIKey: KXJVPRNEORCAPN-YWKLWRQQSA-N
• XLogP: 6.41
• TPSA: 395.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1381.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate (CID 159268375) is [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate is COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCN)=C(C2=O)C(OC)C(C)CC(OC)C(OC)C(C)/C=C(\C)C1OC(N)=O.COC1/C=C\CC(C)C(=O)NC2=CC(=O)C=C(C2=O)C(OC)C(C)CC(OC)C(OC)C(C)/C=C(\C)C1OC(N)=O.NCCCCCCN.

What is the InChIKey of [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate?

The InChIKey is KXJVPRNEORCAPN-YWKLWRQQSA-N. The full InChI is InChI=1S/C36H56N4O9.C30H44N2O9.C6H16N2/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;1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35;7-5-3-1-2-4-6-8/h13-15,18,20,22,24,27-28,32-34,39H,9-12,16-17,19,37H2,1-8H3,(H2,38,44)(H,40,43);9,11-12,14-17,19,23-24,26-28H,10,13H2,1-8H3,(H2,31,36)(H,32,35);1-8H2/b15-13-,21-14+,23-18+;11-9-,18-12+;.

What are the key properties of [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate?

[(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate has a molecular weight of 1381.76 g/mol, XLogP of 6.41, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,10E)-19-(6-aminohexylamino)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hexane-1,6-diamine;[(6Z,10E)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),6,10,18-tetraen-9-yl] carbamate is sourced from PubChem (CID 159268375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).