[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C39H52N4O9 — CID 15967121

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 15967121) has the molecular formula C39H52N4O9 and a molecular weight of 720.86 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 15967121
• Molecular Formula: C39H52N4O9
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.37
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CCCNCc1ccc(C(=O)NC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)cc1
• InChI: InChI=1S/C39H52N4O9/c1-8-16-41-21-26-12-14-27(15-13-26)38(48)43-33-28-17-22(2)18-32(51-7)34(45)24(4)19-25(5)36(52-39(40)49)31(50-6)11-9-10-23(3)37(47)42-29(35(28)46)20-30(33)44/h9-15,19-20,22,24,31-32,34,36,41,45H,8,16-18,21H2,1-7H3,(H2,40,49)(H,42,47)(H,43,48)/b11-9-,23-10+,25-19+/t22-,24+,31+,32+,34-,36-/m1/s1
• InChIKey: QIAXPRSTKJZREM-AWRHOTIRSA-N
• XLogP: 3.69
• TPSA: 195.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 15967121) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CCCNCc1ccc(C(=O)NC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)cc1.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is QIAXPRSTKJZREM-AWRHOTIRSA-N. The full InChI is InChI=1S/C39H52N4O9/c1-8-16-41-21-26-12-14-27(15-13-26)38(48)43-33-28-17-22(2)18-32(51-7)34(45)24(4)19-25(5)36(52-39(40)49)31(50-6)11-9-10-23(3)37(47)42-29(35(28)46)20-30(33)44/h9-15,19-20,22,24,31-32,34,36,41,45H,8,16-18,21H2,1-7H3,(H2,40,49)(H,42,47)(H,43,48)/b11-9-,23-10+,25-19+/t22-,24+,31+,32+,34-,36-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 720.86 g/mol, XLogP of 3.69, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(propylaminomethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 15967121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).