[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dimethylamino)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

C38H50N4O9 — CID 15966672

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dimethylamino)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-[(dimethylamino)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 15966672) has the molecular formula C38H50N4O9 and a molecular weight of 706.84 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dimethylamino)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-[(dimethylamino)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: 15966672
• Molecular Formula: C38H50N4O9
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.36
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dimethylamino)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)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/C38H50N4O9/c1-21-16-27-32(41-37(47)26-14-12-25(13-15-26)20-42(5)6)29(43)19-28(34(27)45)40-36(46)22(2)10-9-11-30(49-7)35(51-38(39)48)24(4)18-23(3)33(44)31(17-21)50-8/h9-15,18-19,21,23,30-31,33,35,44H,16-17,20H2,1-8H3,(H2,39,48)(H,40,46)(H,41,47)/b11-9-,22-10+,24-18+/t21-,23+,30+,31+,33-,35-/m1/s1
• InChIKey: NQXKQKWONPHLNV-RHEUEJIXSA-N
• XLogP: 3.25
• TPSA: 186.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	3.25
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-[(dimethylamino)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-[(dimethylamino)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 15966672) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dimethylamino)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-[(dimethylamino)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-[(dimethylamino)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)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-[(dimethylamino)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 NQXKQKWONPHLNV-RHEUEJIXSA-N. The full InChI is InChI=1S/C38H50N4O9/c1-21-16-27-32(41-37(47)26-14-12-25(13-15-26)20-42(5)6)29(43)19-28(34(27)45)40-36(46)22(2)10-9-11-30(49-7)35(51-38(39)48)24(4)18-23(3)33(44)31(17-21)50-8/h9-15,18-19,21,23,30-31,33,35,44H,16-17,20H2,1-8H3,(H2,39,48)(H,40,46)(H,41,47)/b11-9-,22-10+,24-18+/t21-,23+,30+,31+,33-,35-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[(dimethylamino)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-[(dimethylamino)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 706.84 g/mol, XLogP of 3.25, 7 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-[(dimethylamino)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 15966672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).