[(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium

C23H21N2O6P — CID 140760096

About [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium

[(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium (PubChem CID 140760096) has the molecular formula C23H21N2O6P and a molecular weight of 452.40 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium
• PubChem CID: 140760096
• Molecular Formula: C23H21N2O6P
• Molecular Weight: 452.40 g/mol
• Exact Mass: 452.11
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium
• SMILES: CCCc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)O[P+](=O)[O-]
• InChI: InChI=1S/C23H21N2O6P/c1-3-5-13-6-7-18-14(8-13)9-15-11-25-19(20(15)24-18)10-17-16(21(25)26)12-30-22(27)23(17,4-2)31-32(28)29/h6-10H,3-5,11-12H2,1-2H3/t23-/m0/s1
• InChIKey: XSKYINAPVDKXOY-QHCPKHFHSA-N
• XLogP: 3.07
• TPSA: 110.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.40
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium (CID 140760096) is [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium is CCCc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)O[P+](=O)[O-].

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium?

The InChIKey is XSKYINAPVDKXOY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21N2O6P/c1-3-5-13-6-7-18-14(8-13)9-15-11-25-19(20(15)24-18)10-17-16(21(25)26)12-30-22(27)23(17,4-2)31-32(28)29/h6-10H,3-5,11-12H2,1-2H3/t23-/m0/s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium?

[(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium has a molecular weight of 452.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-7-propyl-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]oxy-oxido-oxophosphanium is sourced from PubChem (CID 140760096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).