sodium (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-olate

C20H15N2NaO4 — CID 23662404

About sodium (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-olate

sodium (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-olate (PubChem CID 23662404) has the molecular formula C20H15N2NaO4 and a molecular weight of 370.34 g/mol. Its IUPAC name is sodium (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-olate.

Molecular Properties

• Compound Name: sodium (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-olate
• PubChem CID: 23662404
• Molecular Formula: C20H15N2NaO4
• Molecular Weight: 370.34 g/mol
• Exact Mass: 370.09
• IUPAC Name: sodium (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-olate
• SMILES: CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.[Na+]
• InChI: InChI=1S/C20H15N2O4.Na/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24;/h3-8H,2,9-10H2,1H3;/q-1;+1/t20-;/m0./s1
• InChIKey: HVGXXVCXEMRSLD-BDQAORGHSA-N
• XLogP: -1.55
• TPSA: 84.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.34
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium (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-olate?

The IUPAC name of sodium (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-olate (CID 23662404) is sodium (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-olate.

What is the SMILES notation for sodium (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-olate?

The canonical SMILES for sodium (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-olate is CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.[Na+].

What is the InChIKey of sodium (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-olate?

The InChIKey is HVGXXVCXEMRSLD-BDQAORGHSA-N. The full InChI is InChI=1S/C20H15N2O4.Na/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24;/h3-8H,2,9-10H2,1H3;/q-1;+1/t20-;/m0./s1.

What are the key properties of sodium (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-olate?

sodium (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-olate has a molecular weight of 370.34 g/mol, XLogP of -1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (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-olate is sourced from PubChem (CID 23662404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).