[(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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]oxypropanoate

C37H26N6O12 — CID 58856987

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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]oxypropanoate (PubChem CID 58856987) has the molecular formula C37H26N6O12 and a molecular weight of 746.65 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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]oxypropanoate
• PubChem CID: 58856987
• Molecular Formula: C37H26N6O12
• Molecular Weight: 746.65 g/mol
• Exact Mass: 746.16
• 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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]oxypropanoate
• SMILES: CC[C@@]1(OC(=O)[C@H](C)O/N=C2/c3cc([N+](=O)[O-])cc(C)c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C37H26N6O12/c1-4-37(26-14-29-32-20(10-19-7-5-6-8-27(19)38-32)15-40(29)34(44)25(26)16-53-36(37)46)54-35(45)18(3)55-39-33-23-11-21(41(47)48)9-17(2)30(23)31-24(33)12-22(42(49)50)13-28(31)43(51)52/h5-14,18H,4,15-16H2,1-3H3/b39-33-/t18-,37-/m0/s1
• InChIKey: IWTMUQORIWGECJ-LRLCKBAHSA-N
• XLogP: 5.50
• TPSA: 238.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]oxypropanoate (CID 58856987) 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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]oxypropanoate is CC[C@@]1(OC(=O)[C@H](C)O/N=C2/c3cc([N+](=O)[O-])cc(C)c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]oxypropanoate?

The InChIKey is IWTMUQORIWGECJ-LRLCKBAHSA-N. The full InChI is InChI=1S/C37H26N6O12/c1-4-37(26-14-29-32-20(10-19-7-5-6-8-27(19)38-32)15-40(29)34(44)25(26)16-53-36(37)46)54-35(45)18(3)55-39-33-23-11-21(41(47)48)9-17(2)30(23)31-24(33)12-22(42(49)50)13-28(31)43(51)52/h5-14,18H,4,15-16H2,1-3H3/b39-33-/t18-,37-/m0/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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]oxypropanoate has a molecular weight of 746.65 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 15 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] (2S)-2-[(Z)-(4-methyl-2,5,7-trinitrofluoren-9-ylidene)amino]oxypropanoate is sourced from PubChem (CID 58856987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).