[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]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

C46H56ClN5O9 — CID 15966787

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]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-[[4-(4-chlorophenyl)piperazin-1-yl]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 15966787) has the molecular formula C46H56ClN5O9 and a molecular weight of 858.43 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]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-[[4-(4-chlorophenyl)piperazin-1-yl]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: 15966787
• Molecular Formula: C46H56ClN5O9
• Molecular Weight: 858.43 g/mol
• Exact Mass: 857.38
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]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(CN4CCN(c5ccc(Cl)cc5)CC4)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/C46H56ClN5O9/c1-27-22-35-40(50-45(57)32-12-10-31(11-13-32)26-51-18-20-52(21-19-51)34-16-14-33(47)15-17-34)37(53)25-36(42(35)55)49-44(56)28(2)8-7-9-38(59-5)43(61-46(48)58)30(4)24-29(3)41(54)39(23-27)60-6/h7-17,24-25,27,29,38-39,41,43,54H,18-23,26H2,1-6H3,(H2,48,58)(H,49,56)(H,50,57)/b9-7-,28-8+,30-24+/t27-,29+,38+,39+,41-,43-/m1/s1
• InChIKey: GXWZGTMVCHMOLJ-SCFWEIJWSA-N
• XLogP: 5.17
• TPSA: 189.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.43
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[4-(4-chlorophenyl)piperazin-1-yl]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-[[4-(4-chlorophenyl)piperazin-1-yl]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 15966787) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]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-[[4-(4-chlorophenyl)piperazin-1-yl]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-[[4-(4-chlorophenyl)piperazin-1-yl]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(CN4CCN(c5ccc(Cl)cc5)CC4)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-[[4-(4-chlorophenyl)piperazin-1-yl]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 GXWZGTMVCHMOLJ-SCFWEIJWSA-N. The full InChI is InChI=1S/C46H56ClN5O9/c1-27-22-35-40(50-45(57)32-12-10-31(11-13-32)26-51-18-20-52(21-19-51)34-16-14-33(47)15-17-34)37(53)25-36(42(35)55)49-44(56)28(2)8-7-9-38(59-5)43(61-46(48)58)30(4)24-29(3)41(54)39(23-27)60-6/h7-17,24-25,27,29,38-39,41,43,54H,18-23,26H2,1-6H3,(H2,48,58)(H,49,56)(H,50,57)/b9-7-,28-8+,30-24+/t27-,29+,38+,39+,41-,43-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]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-[[4-(4-chlorophenyl)piperazin-1-yl]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 858.43 g/mol, XLogP of 5.17, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]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 15966787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).