[(19S)-19-ethyl-8-nitro-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] benzoate;tungsten

C27H18N3O7W- — CID 59954856

About [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten

[(19S)-19-ethyl-8-nitro-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] benzoate;tungsten (PubChem CID 59954856) has the molecular formula C27H18N3O7W- and a molecular weight of 680.30 g/mol. Its IUPAC name is [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten
• PubChem CID: 59954856
• Molecular Formula: C27H18N3O7W-
• Molecular Weight: 680.30 g/mol
• Exact Mass: 680.07
• IUPAC Name: [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten
• SMILES: CC[C@@]1(OC(=O)c2[c-]cccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1.[W]
• InChI: InChI=1S/C27H18N3O7.W/c1-2-27(37-25(32)15-7-4-3-5-8-15)19-12-22-23-16(13-29(22)24(31)18(19)14-36-26(27)33)11-17-20(28-23)9-6-10-21(17)30(34)35;/h3-7,9-12H,2,13-14H2,1H3;/q-1;/t27-;/m0./s1
• InChIKey: CALRBMACKZNZHU-YCBFMBTMSA-N
• XLogP: 3.65
• TPSA: 130.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.30
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-8-nitro-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] benzoate;tungsten?

The IUPAC name of [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten (CID 59954856) is [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten.

What is the SMILES notation for [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten?

The canonical SMILES for [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten is CC[C@@]1(OC(=O)c2[c-]cccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1.[W].

What is the InChIKey of [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten?

The InChIKey is CALRBMACKZNZHU-YCBFMBTMSA-N. The full InChI is InChI=1S/C27H18N3O7.W/c1-2-27(37-25(32)15-7-4-3-5-8-15)19-12-22-23-16(13-29(22)24(31)18(19)14-36-26(27)33)11-17-20(28-23)9-6-10-21(17)30(34)35;/h3-7,9-12H,2,13-14H2,1H3;/q-1;/t27-;/m0./s1.

What are the key properties of [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten?

[(19S)-19-ethyl-8-nitro-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] benzoate;tungsten has a molecular weight of 680.30 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-8-nitro-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] benzoate;tungsten is sourced from PubChem (CID 59954856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).