[2-[(15S,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] furan-2-carboxylate

C30H21NO5 — CID 1218223

About [2-[(15S,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] furan-2-carboxylate

[2-[(15S,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] furan-2-carboxylate (PubChem CID 1218223) has the molecular formula C30H21NO5 and a molecular weight of 475.50 g/mol. Its IUPAC name is [2-[(15S,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] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(15S,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] furan-2-carboxylate
• PubChem CID: 1218223
• Molecular Formula: C30H21NO5
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.14
• IUPAC Name: [2-[(15S,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] furan-2-carboxylate
• SMILES: C[C@@]12C(=O)N(c3ccccc3OC(=O)c3ccco3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C30H21NO5/c1-30-25-19-11-4-2-9-17(19)24(18-10-3-5-12-20(18)25)26(30)27(32)31(29(30)34)21-13-6-7-14-22(21)36-28(33)23-15-8-16-35-23/h2-16,24-26H,1H3/t24?,25?,26-,30-/m0/s1
• InChIKey: FFSIGGRVYVHUJZ-ZCPMNMJCSA-N
• XLogP: 5.29
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(15S,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] furan-2-carboxylate?

The IUPAC name of [2-[(15S,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] furan-2-carboxylate (CID 1218223) is [2-[(15S,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] furan-2-carboxylate.

What is the SMILES notation for [2-[(15S,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] furan-2-carboxylate?

The canonical SMILES for [2-[(15S,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] furan-2-carboxylate is C[C@@]12C(=O)N(c3ccccc3OC(=O)c3ccco3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21.

What is the InChIKey of [2-[(15S,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] furan-2-carboxylate?

The InChIKey is FFSIGGRVYVHUJZ-ZCPMNMJCSA-N. The full InChI is InChI=1S/C30H21NO5/c1-30-25-19-11-4-2-9-17(19)24(18-10-3-5-12-20(18)25)26(30)27(32)31(29(30)34)21-13-6-7-14-22(21)36-28(33)23-15-8-16-35-23/h2-16,24-26H,1H3/t24?,25?,26-,30-/m0/s1.

What are the key properties of [2-[(15S,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] furan-2-carboxylate?

[2-[(15S,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] furan-2-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(15S,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] furan-2-carboxylate is sourced from PubChem (CID 1218223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).