[(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate

C46H56ClN5O9 — CID 91933021

About [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate

[(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (PubChem CID 91933021) has the molecular formula C46H56ClN5O9 and a molecular weight of 858.43 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• PubChem CID: 91933021
• Molecular Formula: C46H56ClN5O9
• Molecular Weight: 858.43 g/mol
• Exact Mass: 857.38
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• SMILES: CO[C@H]1C=C/C=C(\C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3)c(c2O)/C=C(/C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=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/h7-17,22,24-25,29,38-39,41,43,53-55H,18-21,23,26H2,1-6H3,(H2,48,58)(H,49,56)(H,50,57)/b9-7?,27-22-,28-8+,30-24+/t29-,38-,39-,41+,43-/m0/s1
• InChIKey: XSSBDPFHXJFCBW-IPPATTPYSA-N
• XLogP: 7.01
• TPSA: 196.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	858.43
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (CID 91933021) is [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

What is the SMILES notation for [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The canonical SMILES for [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is CO[C@H]1C=C/C=C(\C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3)c(c2O)/C=C(/C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O.

What is the InChIKey of [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The InChIKey is XSSBDPFHXJFCBW-IPPATTPYSA-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/h7-17,22,24-25,29,38-39,41,43,53-55H,18-21,23,26H2,1-6H3,(H2,48,58)(H,49,56)(H,50,57)/b9-7?,27-22-,28-8+,30-24+/t29-,38-,39-,41+,43-/m0/s1.

What are the key properties of [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

[(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate has a molecular weight of 858.43 g/mol, XLogP of 7.01, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzoyl]amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is sourced from PubChem (CID 91933021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).