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

C43H57N5O11 — CID 118719962

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

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 118719962) has the molecular formula C43H57N5O11 and a molecular weight of 819.95 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-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,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 118719962
• Molecular Formula: C43H57N5O11
• Molecular Weight: 819.95 g/mol
• Exact Mass: 819.41
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-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(NCCCCCCNC(=O)/C=C/c3cccc([N+](=O)[O-])c3)=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/C43H57N5O11/c1-26-21-32-38(46-20-10-8-7-9-19-45-37(50)18-17-30-14-12-15-31(24-30)48(55)56)34(49)25-33(40(32)52)47-42(53)27(2)13-11-16-35(57-5)41(59-43(44)54)29(4)23-28(3)39(51)36(22-26)58-6/h11-18,23-26,28,35-36,39,41,46,51H,7-10,19-22H2,1-6H3,(H2,44,54)(H,45,50)(H,47,53)/b16-11-,18-17+,27-13+,29-23+/t26-,28+,35+,36+,39-,41+/m1/s1
• InChIKey: YZPIZZYJLKOQLF-LQSXJTJKSA-N
• XLogP: 4.65
• TPSA: 238.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.95
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-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,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 118719962) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-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,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-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,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-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(NCCCCCCNC(=O)/C=C/c3cccc([N+](=O)[O-])c3)=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,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is YZPIZZYJLKOQLF-LQSXJTJKSA-N. The full InChI is InChI=1S/C43H57N5O11/c1-26-21-32-38(46-20-10-8-7-9-19-45-37(50)18-17-30-14-12-15-31(24-30)48(55)56)34(49)25-33(40(32)52)47-42(53)27(2)13-11-16-35(57-5)41(59-43(44)54)29(4)23-28(3)39(51)36(22-26)58-6/h11-18,23-26,28,35-36,39,41,46,51H,7-10,19-22H2,1-6H3,(H2,44,54)(H,45,50)(H,47,53)/b16-11-,18-17+,27-13+,29-23+/t26-,28+,35+,36+,39-,41+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-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 819.95 g/mol, XLogP of 4.65, 14 rotatable bonds, 5 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)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[6-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]hexylamino]-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 118719962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).