[(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate

C27H40N4O9 — CID 102444127

About [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate

[(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate (PubChem CID 102444127) has the molecular formula C27H40N4O9 and a molecular weight of 564.64 g/mol. Its IUPAC name is [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate.

Molecular Properties

• Compound Name: [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate
• PubChem CID: 102444127
• Molecular Formula: C27H40N4O9
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.28
• IUPAC Name: [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate
• SMILES: COc1cc2cc(n1)NC(=O)/C(C)=C\CCC(OC(N)=O)C(OC(N)=O)/C(C)=C/C(C)C(OC)C(OC)COC2
• InChI: InChI=1S/C27H40N4O9/c1-15-8-7-9-19(39-26(28)33)24(40-27(29)34)17(3)10-16(2)23(37-6)20(35-4)14-38-13-18-11-21(31-25(15)32)30-22(12-18)36-5/h8,10-12,16,19-20,23-24H,7,9,13-14H2,1-6H3,(H2,28,33)(H2,29,34)(H,30,31,32)/b15-8-,17-10+
• InChIKey: APWHHKMDHMQEJD-DLGMIZISSA-N
• XLogP: 2.83
• TPSA: 183.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate?

The IUPAC name of [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate (CID 102444127) is [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate.

What is the SMILES notation for [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate?

The canonical SMILES for [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate is COc1cc2cc(n1)NC(=O)/C(C)=C\CCC(OC(N)=O)C(OC(N)=O)/C(C)=C/C(C)C(OC)C(OC)COC2.

What is the InChIKey of [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate?

The InChIKey is APWHHKMDHMQEJD-DLGMIZISSA-N. The full InChI is InChI=1S/C27H40N4O9/c1-15-8-7-9-19(39-26(28)33)24(40-27(29)34)17(3)10-16(2)23(37-6)20(35-4)14-38-13-18-11-21(31-25(15)32)30-22(12-18)36-5/h8,10-12,16,19-20,23-24H,7,9,13-14H2,1-6H3,(H2,28,33)(H2,29,34)(H,30,31,32)/b15-8-,17-10+.

What are the key properties of [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate?

[(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate has a molecular weight of 564.64 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2,21-diazabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate is sourced from PubChem (CID 102444127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).