[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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

C42H58N4O9 — CID 15966732

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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 15966732) has the molecular formula C42H58N4O9 and a molecular weight of 762.95 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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: 15966732
• Molecular Formula: C42H58N4O9
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.42
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccc(CN(C(C)C)C(C)C)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C42H58N4O9/c1-23(2)46(24(3)4)22-29-14-16-30(17-15-29)41(51)45-36-31-18-25(5)19-35(54-10)37(48)27(7)20-28(8)39(55-42(43)52)34(53-9)13-11-12-26(6)40(50)44-32(38(31)49)21-33(36)47/h11-17,20-21,23-25,27,34-35,37,39,48H,18-19,22H2,1-10H3,(H2,43,52)(H,44,50)(H,45,51)/b13-11-,26-12+,28-20+/t25-,27+,34+,35+,37-,39-/m1/s1
• InChIKey: ADTKKEDQOIRHRH-RXAJMMPDSA-N
• XLogP: 4.81
• TPSA: 186.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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 [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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 15966732) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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 [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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 [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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 CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccc(CN(C(C)C)C(C)C)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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 ADTKKEDQOIRHRH-RXAJMMPDSA-N. The full InChI is InChI=1S/C42H58N4O9/c1-23(2)46(24(3)4)22-29-14-16-30(17-15-29)41(51)45-36-31-18-25(5)19-35(54-10)37(48)27(7)20-28(8)39(55-42(43)52)34(53-9)13-11-12-26(6)40(50)44-32(38(31)49)21-33(36)47/h11-17,20-21,23-25,27,34-35,37,39,48H,18-19,22H2,1-10H3,(H2,43,52)(H,44,50)(H,45,51)/b13-11-,26-12+,28-20+/t25-,27+,34+,35+,37-,39-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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?

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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 762.95 g/mol, XLogP of 4.81, 9 rotatable bonds, 4 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)-19-[[4-[[di(propan-2-yl)amino]methyl]benzoyl]amino]-13-hydroxy-8,14-dimethoxy-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 15966732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).