[10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate

C37H32N3O11P — CID 126628405

About [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate

[10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate (PubChem CID 126628405) has the molecular formula C37H32N3O11P and a molecular weight of 725.65 g/mol. Its IUPAC name is [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate
• PubChem CID: 126628405
• Molecular Formula: C37H32N3O11P
• Molecular Weight: 725.65 g/mol
• Exact Mass: 725.18
• IUPAC Name: [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate
• SMILES: CCc1c2c(nc3ccc(OC(=O)Oc4ccc([N+](=O)[O-])cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OP(C)(=O)OCc1ccccc1
• InChI: InChI=1S/C37H32N3O11P/c1-4-26-27-17-25(50-36(43)49-24-13-11-23(12-14-24)40(44)45)15-16-31(27)38-33-28(26)19-39-32(33)18-30-29(34(39)41)21-47-35(42)37(30,5-2)51-52(3,46)48-20-22-9-7-6-8-10-22/h6-18H,4-5,19-21H2,1-3H3
• InChIKey: DGDGTTOFDWVVFJ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 175.39 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.65
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate?

The IUPAC name of [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate (CID 126628405) is [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate.

What is the SMILES notation for [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate?

The canonical SMILES for [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate is CCc1c2c(nc3ccc(OC(=O)Oc4ccc([N+](=O)[O-])cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OP(C)(=O)OCc1ccccc1.

What is the InChIKey of [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate?

The InChIKey is DGDGTTOFDWVVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N3O11P/c1-4-26-27-17-25(50-36(43)49-24-13-11-23(12-14-24)40(44)45)15-16-31(27)38-33-28(26)19-39-32(33)18-30-29(34(39)41)21-47-35(42)37(30,5-2)51-52(3,46)48-20-22-9-7-6-8-10-22/h6-18H,4-5,19-21H2,1-3H3.

What are the key properties of [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate?

[10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate has a molecular weight of 725.65 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [10,19-diethyl-19-[methyl(phenylmethoxy)phosphoryl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 126628405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).