[(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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

C29H41N3O8 — CID 20758718

About [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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

[(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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 (PubChem CID 20758718) has the molecular formula C29H41N3O8 and a molecular weight of 559.66 g/mol. Its IUPAC name is [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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.

Molecular Properties

• Compound Name: [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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
• PubChem CID: 20758718
• Molecular Formula: C29H41N3O8
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.29
• IUPAC Name: [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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
• SMILES: COC1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(OC)C(C)/C=C(/C)C1OC(N)=O)C2=O
• InChI: InChI=1S/C29H41N3O8/c1-15-11-19-24(30)21(33)14-20(25(19)34)32-28(35)16(2)9-8-10-22(37-5)27(40-29(31)36)18(4)13-17(3)26(39-7)23(12-15)38-6/h8-10,13-15,17,22-23,26-27H,11-12,30H2,1-7H3,(H2,31,36)(H,32,35)/b10-8-,16-9-,18-13-
• InChIKey: SNRSEQDGBBEYFO-JEGRRAKVSA-N
• XLogP: 2.37
• TPSA: 169.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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 [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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?

The IUPAC name of [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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 (CID 20758718) is [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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.

What is the SMILES notation for [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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?

The canonical SMILES for [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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 is COC1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(OC)C(C)/C=C(/C)C1OC(N)=O)C2=O.

What is the InChIKey of [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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?

The InChIKey is SNRSEQDGBBEYFO-JEGRRAKVSA-N. The full InChI is InChI=1S/C29H41N3O8/c1-15-11-19-24(30)21(33)14-20(25(19)34)32-28(35)16(2)9-8-10-22(37-5)27(40-29(31)36)18(4)13-17(3)26(39-7)23(12-15)38-6/h8-10,13-15,17,22-23,26-27H,11-12,30H2,1-7H3,(H2,31,36)(H,32,35)/b10-8-,16-9-,18-13-.

What are the key properties of [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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?

[(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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 has a molecular weight of 559.66 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,6Z,10Z)-19-amino-8,13,14-trimethoxy-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 is sourced from PubChem (CID 20758718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).