[(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate

C40H29N7O17 — CID 16679671

About [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate

[(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate (PubChem CID 16679671) has the molecular formula C40H29N7O17 and a molecular weight of 879.70 g/mol. Its IUPAC name is [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate
• PubChem CID: 16679671
• Molecular Formula: C40H29N7O17
• Molecular Weight: 879.70 g/mol
• Exact Mass: 879.16
• IUPAC Name: [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate
• SMILES: CC[C@@]1(OC(=O)CON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)OC(C)(C)C)ccc3nc2-1
• InChI: InChI=1S/C40H29N7O17/c1-5-40(63-31(48)17-61-42-35-23-10-20(44(52)53)12-28(46(56)57)32(23)33-24(35)11-21(45(54)55)13-29(33)47(58)59)26-14-30-34-19(15-43(30)36(49)25(26)16-60-37(40)50)8-18-9-22(6-7-27(18)41-34)62-38(51)64-39(2,3)4/h6-14H,5,15-17H2,1-4H3/t40-/m0/s1
• InChIKey: PWRRCGOBFIZCMS-FAIXQHPJSA-N
• XLogP: 6.03
• TPSA: 317.17 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate?

The IUPAC name of [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate (CID 16679671) is [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate.

What is the SMILES notation for [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate?

The canonical SMILES for [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate is CC[C@@]1(OC(=O)CON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)OC(C)(C)C)ccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate?

The InChIKey is PWRRCGOBFIZCMS-FAIXQHPJSA-N. The full InChI is InChI=1S/C40H29N7O17/c1-5-40(63-31(48)17-61-42-35-23-10-20(44(52)53)12-28(46(56)57)32(23)33-24(35)11-21(45(54)55)13-29(33)47(58)59)26-14-30-34-19(15-43(30)36(49)25(26)16-60-37(40)50)8-18-9-22(6-7-27(18)41-34)62-38(51)64-39(2,3)4/h6-14H,5,15-17H2,1-4H3/t40-/m0/s1.

What are the key properties of [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate?

[(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate has a molecular weight of 879.70 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetate is sourced from PubChem (CID 16679671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).