[(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate

C34H24N2O7 — CID 11284544

About [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate

[(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate (PubChem CID 11284544) has the molecular formula C34H24N2O7 and a molecular weight of 572.57 g/mol. Its IUPAC name is [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate.

Molecular Properties

• Compound Name: [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate
• PubChem CID: 11284544
• Molecular Formula: C34H24N2O7
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.16
• IUPAC Name: [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate
• SMILES: CC[C@@]1(OC(=O)c2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)c4ccccc4)ccc3nc2-1
• InChI: InChI=1S/C34H24N2O7/c1-2-34(43-32(39)21-11-7-4-8-12-21)26-17-28-29-23(18-36(28)30(37)25(26)19-41-33(34)40)15-22-16-24(13-14-27(22)35-29)42-31(38)20-9-5-3-6-10-20/h3-17H,2,18-19H2,1H3/t34-/m0/s1
• InChIKey: VHRHTAIYJDJFIN-UMSFTDKQSA-N
• XLogP: 5.16
• TPSA: 113.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate?

The IUPAC name of [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate (CID 11284544) is [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate.

What is the SMILES notation for [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate?

The canonical SMILES for [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate is CC[C@@]1(OC(=O)c2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)c4ccccc4)ccc3nc2-1.

What is the InChIKey of [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate?

The InChIKey is VHRHTAIYJDJFIN-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H24N2O7/c1-2-34(43-32(39)21-11-7-4-8-12-21)26-17-28-29-23(18-36(28)30(37)25(26)19-41-33(34)40)15-22-16-24(13-14-27(22)35-29)42-31(38)20-9-5-3-6-10-20/h3-17H,2,18-19H2,1H3/t34-/m0/s1.

What are the key properties of [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate?

[(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate has a molecular weight of 572.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-benzoyloxy-19-ethyl-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-7-yl] benzoate is sourced from PubChem (CID 11284544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).