[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate

C42H55N5O10 — CID 89175098

About [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate

[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate (PubChem CID 89175098) has the molecular formula C42H55N5O10 and a molecular weight of 789.93 g/mol. Its IUPAC name is [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate.

Molecular Properties

• Compound Name: [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate
• PubChem CID: 89175098
• Molecular Formula: C42H55N5O10
• Molecular Weight: 789.93 g/mol
• Exact Mass: 789.39
• IUPAC Name: [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccc(CN4CCN(C(C)=O)CC4)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1NOC=O)C2=O
• InChI: InChI=1S/C42H55N5O10/c1-25-19-32-38(44-42(54)31-13-11-30(12-14-31)23-46-15-17-47(18-16-46)29(5)49)34(50)22-33(40(32)52)43-41(53)26(2)9-8-10-35(55-6)37(45-57-24-48)27(3)21-28(4)39(51)36(20-25)56-7/h8-14,21-22,24-25,28,35-37,39,45,51H,15-20,23H2,1-7H3,(H,43,53)(H,44,54)/b10-8-,26-9+,27-21+/t25-,28+,35+,36+,37+,39-/m1/s1
• InChIKey: LNGFPFLUKPQBDG-MYMMHQGQSA-N
• XLogP: 2.44
• TPSA: 192.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.93
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate?

The IUPAC name of [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate (CID 89175098) is [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate.

What is the SMILES notation for [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate?

The canonical SMILES for [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccc(CN4CCN(C(C)=O)CC4)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1NOC=O)C2=O.

What is the InChIKey of [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate?

The InChIKey is LNGFPFLUKPQBDG-MYMMHQGQSA-N. The full InChI is InChI=1S/C42H55N5O10/c1-25-19-32-38(44-42(54)31-13-11-30(12-14-31)23-46-15-17-47(18-16-46)29(5)49)34(50)22-33(40(32)52)43-41(53)26(2)9-8-10-35(55-6)37(45-57-24-48)27(3)21-28(4)39(51)36(20-25)56-7/h8-14,21-22,24-25,28,35-37,39,45,51H,15-20,23H2,1-7H3,(H,43,53)(H,44,54)/b10-8-,26-9+,27-21+/t25-,28+,35+,36+,37+,39-/m1/s1.

What are the key properties of [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate?

[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate has a molecular weight of 789.93 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[4-[(4-acetylpiperazin-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]amino] formate is sourced from PubChem (CID 89175098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).