[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate

C76H60N6O15 — CID 161075623

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate (PubChem CID 161075623) has the molecular formula C76H60N6O15 and a molecular weight of 1297.34 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate
• PubChem CID: 161075623
• Molecular Formula: C76H60N6O15
• Molecular Weight: 1297.34 g/mol
• Exact Mass: 1296.41
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate
• SMILES: CC[C@@]1(OC(=O)C(C)ON=C2c3ccccc3-c3ccccc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)OC(C)(C)C)ccc3nc2-1.CC[C@@]1(OC(=O)CON=C2c3ccccc3-c3ccccc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C41H35N3O9.C35H25N3O6/c1-6-41(51-37(46)22(2)53-43-35-28-13-9-7-11-26(28)27-12-8-10-14-29(27)35)31-19-33-34-24(20-44(33)36(45)30(31)21-49-38(41)47)17-23-18-25(15-16-32(23)42-34)50-39(48)52-40(3,4)5;1-2-35(44-30(39)19-43-37-32-24-12-6-4-10-22(24)23-11-5-7-13-25(23)32)27-16-29-31-21(15-20-9-3-8-14-28(20)36-31)17-38(29)33(40)26(27)18-42-34(35)41/h7-19,22H,6,20-21H2,1-5H3;3-16H,2,17-19H2,1H3/t22?,41-;35-/m00/s1
• InChIKey: UFFQSECRDOCEHK-XXVFKZRBSA-N
• XLogP: 11.86
• TPSA: 253.69 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.34
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate (CID 161075623) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate is CC[C@@]1(OC(=O)C(C)ON=C2c3ccccc3-c3ccccc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)OC(C)(C)C)ccc3nc2-1.CC[C@@]1(OC(=O)CON=C2c3ccccc3-c3ccccc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate?

The InChIKey is UFFQSECRDOCEHK-XXVFKZRBSA-N. The full InChI is InChI=1S/C41H35N3O9.C35H25N3O6/c1-6-41(51-37(46)22(2)53-43-35-28-13-9-7-11-26(28)27-12-8-10-14-29(27)35)31-19-33-34-24(20-44(33)36(45)30(31)21-49-38(41)47)17-23-18-25(15-16-32(23)42-34)50-39(48)52-40(3,4)5;1-2-35(44-30(39)19-43-37-32-24-12-6-4-10-22(24)23-11-5-7-13-25(23)32)27-16-29-31-21(15-20-9-3-8-14-28(20)36-31)17-38(29)33(40)26(27)18-42-34(35)41/h7-19,22H,6,20-21H2,1-5H3;3-16H,2,17-19H2,1H3/t22?,41-;35-/m00/s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate?

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate has a molecular weight of 1297.34 g/mol, XLogP of 11.86, 11 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)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-(fluoren-9-ylideneamino)oxypropanoate is sourced from PubChem (CID 161075623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).