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

C50H58N4O8 — CID 70998288

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-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-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 70998288) has the molecular formula C50H58N4O8 and a molecular weight of 843.03 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-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-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 70998288
• Molecular Formula: C50H58N4O8
• Molecular Weight: 843.03 g/mol
• Exact Mass: 842.43
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1C[C@H](C)CC2=C(NC(=O)c3ccc(CN(Cc4ccccc4)Cc4ccccc4)cc3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
• InChI: InChI=1S/C50H58N4O8/c1-31-24-40-44(53-49(59)39-22-20-38(21-23-39)30-54(28-36-16-9-7-10-17-36)29-37-18-11-8-12-19-37)42(55)27-41(46(40)57)52-48(58)33(3)15-13-14-32(2)47(62-50(51)60)35(5)26-34(4)45(56)43(25-31)61-6/h7-23,26-27,31-32,34,43,45,47,56H,24-25,28-30H2,1-6H3,(H2,51,60)(H,52,58)(H,53,59)/b14-13-,33-15+,35-26+/t31-,32+,34+,43+,45-,47-/m1/s1
• InChIKey: PKFFKNSEEPRTLZ-NLFVUQDRSA-N
• XLogP: 7.02
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.03
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
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 [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-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-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 70998288) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-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-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-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-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1C[C@H](C)CC2=C(NC(=O)c3ccc(CN(Cc4ccccc4)Cc4ccccc4)cc3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O.

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

The InChIKey is PKFFKNSEEPRTLZ-NLFVUQDRSA-N. The full InChI is InChI=1S/C50H58N4O8/c1-31-24-40-44(53-49(59)39-22-20-38(21-23-39)30-54(28-36-16-9-7-10-17-36)29-37-18-11-8-12-19-37)42(55)27-41(46(40)57)52-48(58)33(3)15-13-14-32(2)47(62-50(51)60)35(5)26-34(4)45(56)43(25-31)61-6/h7-23,26-27,31-32,34,43,45,47,56H,24-25,28-30H2,1-6H3,(H2,51,60)(H,52,58)(H,53,59)/b14-13-,33-15+,35-26+/t31-,32+,34+,43+,45-,47-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-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-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-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 843.03 g/mol, XLogP of 7.02, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dibenzylamino)methyl]benzoyl]amino]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-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 70998288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).