[(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate

C34H31FN4O10 — CID 178152922

About [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate

[(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate (PubChem CID 178152922) has the molecular formula C34H31FN4O10 and a molecular weight of 674.64 g/mol. Its IUPAC name is [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate
• PubChem CID: 178152922
• Molecular Formula: C34H31FN4O10
• Molecular Weight: 674.64 g/mol
• Exact Mass: 674.20
• IUPAC Name: [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate
• SMILES: CC[C@@]1(OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H31FN4O10/c1-6-34(49-32(43)47-19-9-7-18(8-10-19)39(44)45)24-12-27-28-22(15-38(27)29(40)23(24)16-46-30(34)41)21(14-36-31(42)48-33(3,4)5)20-11-17(2)25(35)13-26(20)37-28/h7-13H,6,14-16H2,1-5H3,(H,36,42)/t34-/m0/s1
• InChIKey: QOZBDSDCXBSZFR-UMSFTDKQSA-N
• XLogP: 5.68
• TPSA: 178.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate?

The IUPAC name of [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate (CID 178152922) is [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate.

What is the SMILES notation for [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate?

The canonical SMILES for [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate is CC[C@@]1(OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)OC(C)(C)C.

What is the InChIKey of [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate?

The InChIKey is QOZBDSDCXBSZFR-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H31FN4O10/c1-6-34(49-32(43)47-19-9-7-18(8-10-19)39(44)45)24-12-27-28-22(15-38(27)29(40)23(24)16-46-30(34)41)21(14-36-31(42)48-33(3,4)5)20-11-17(2)25(35)13-26(20)37-28/h7-13H,6,14-16H2,1-5H3,(H,36,42)/t34-/m0/s1.

What are the key properties of [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate?

[(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate has a molecular weight of 674.64 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-6-fluoro-7-methyl-10-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-19-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 178152922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).