[2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate

C32H23NO4 — CID 1343616

About [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate

[2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate (PubChem CID 1343616) has the molecular formula C32H23NO4 and a molecular weight of 485.54 g/mol. Its IUPAC name is [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate
• PubChem CID: 1343616
• Molecular Formula: C32H23NO4
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.16
• IUPAC Name: [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate
• SMILES: C[C@]12C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C32H23NO4/c1-32-27-22-15-7-5-13-20(22)26(21-14-6-8-16-23(21)27)28(32)29(34)33(31(32)36)24-17-9-10-18-25(24)37-30(35)19-11-3-2-4-12-19/h2-18,26-28H,1H3/t26?,27?,28-,32+/m0/s1
• InChIKey: ZPUWDJQCCHPQML-LXLJADEGSA-N
• XLogP: 5.69
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate?

The IUPAC name of [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate (CID 1343616) is [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate.

What is the SMILES notation for [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate?

The canonical SMILES for [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate is C[C@]12C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21.

What is the InChIKey of [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate?

The InChIKey is ZPUWDJQCCHPQML-LXLJADEGSA-N. The full InChI is InChI=1S/C32H23NO4/c1-32-27-22-15-7-5-13-20(22)26(21-14-6-8-16-23(21)27)28(32)29(34)33(31(32)36)24-17-9-10-18-25(24)37-30(35)19-11-3-2-4-12-19/h2-18,26-28H,1H3/t26?,27?,28-,32+/m0/s1.

What are the key properties of [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate?

[2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate has a molecular weight of 485.54 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] benzoate is sourced from PubChem (CID 1343616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).