[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C46H64N4O12 — CID 118720311

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-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-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 118720311) has the molecular formula C46H64N4O12 and a molecular weight of 865.03 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-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-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-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 118720311
• Molecular Formula: C46H64N4O12
• Molecular Weight: 865.03 g/mol
• Exact Mass: 864.45
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: COc1cc(/C=C/C(=O)NCCCCCCNC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)cc(OC)c1OC
• InChI: InChI=1S/C46H64N4O12/c1-27-21-32-40(49-20-13-11-10-12-19-48-39(52)18-17-31-24-37(59-7)44(61-9)38(25-31)60-8)34(51)26-33(42(32)54)50-45(55)28(2)15-14-16-35(57-5)43(62-46(47)56)30(4)23-29(3)41(53)36(22-27)58-6/h14-18,23-27,29,35-36,41,43,49,53H,10-13,19-22H2,1-9H3,(H2,47,56)(H,48,52)(H,50,55)/b16-14-,18-17+,28-15+,30-23+/t27-,29+,35+,36+,41-,43+/m1/s1
• InChIKey: IQFIFIMIRUVGSQ-IAQSXBTISA-N
• XLogP: 4.77
• TPSA: 223.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.03
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-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-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 118720311) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-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-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-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-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is COc1cc(/C=C/C(=O)NCCCCCCNC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)cc(OC)c1OC.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is IQFIFIMIRUVGSQ-IAQSXBTISA-N. The full InChI is InChI=1S/C46H64N4O12/c1-27-21-32-40(49-20-13-11-10-12-19-48-39(52)18-17-31-24-37(59-7)44(61-9)38(25-31)60-8)34(51)26-33(42(32)54)50-45(55)28(2)15-14-16-35(57-5)43(62-46(47)56)30(4)23-29(3)41(53)36(22-27)58-6/h14-18,23-27,29,35-36,41,43,49,53H,10-13,19-22H2,1-9H3,(H2,47,56)(H,48,52)(H,50,55)/b16-14-,18-17+,28-15+,30-23+/t27-,29+,35+,36+,41-,43+/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-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-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-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 865.03 g/mol, XLogP of 4.77, 16 rotatable bonds, 5 hydrogen bond donors, and 13 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-3,20,22-trioxo-19-[6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]hexylamino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 118720311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).