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

C40H53N5O9 — CID 15966836

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 15966836) has the molecular formula C40H53N5O9 and a molecular weight of 747.89 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 15966836
• Molecular Formula: C40H53N5O9
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.38
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-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(CN4CCNCC4)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/C40H53N5O9/c1-23-18-29-34(44-39(50)28-12-10-27(11-13-28)22-45-16-14-42-15-17-45)31(46)21-30(36(29)48)43-38(49)24(2)8-7-9-32(52-5)37(54-40(41)51)26(4)20-25(3)35(47)33(19-23)53-6/h7-13,20-21,23,25,32-33,35,37,42,47H,14-19,22H2,1-6H3,(H2,41,51)(H,43,49)(H,44,50)/b9-7-,24-8+,26-20+/t23-,25+,32+,33+,35-,37-/m1/s1
• InChIKey: FHIOVSWLIFKJKA-XVRCYMTOSA-N
• XLogP: 2.60
• TPSA: 198.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 15966836) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-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(CN4CCNCC4)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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is FHIOVSWLIFKJKA-XVRCYMTOSA-N. The full InChI is InChI=1S/C40H53N5O9/c1-23-18-29-34(44-39(50)28-12-10-27(11-13-28)22-45-16-14-42-15-17-45)31(46)21-30(36(29)48)43-38(49)24(2)8-7-9-32(52-5)37(54-40(41)51)26(4)20-25(3)35(47)33(19-23)53-6/h7-13,20-21,23,25,32-33,35,37,42,47H,14-19,22H2,1-6H3,(H2,41,51)(H,43,49)(H,44,50)/b9-7-,24-8+,26-20+/t23-,25+,32+,33+,35-,37-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 747.89 g/mol, XLogP of 2.60, 7 rotatable bonds, 5 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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 15966836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).