[4-[(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] furan-2-carboxylate

C30H21NO5 — CID 1314286

About [4-[(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] furan-2-carboxylate

[4-[(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] furan-2-carboxylate (PubChem CID 1314286) has the molecular formula C30H21NO5 and a molecular weight of 475.50 g/mol. Its IUPAC name is [4-[(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] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(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] furan-2-carboxylate
• PubChem CID: 1314286
• Molecular Formula: C30H21NO5
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.14
• IUPAC Name: [4-[(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] furan-2-carboxylate
• SMILES: C[C@]12C(=O)N(c3ccc(OC(=O)c4ccco4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C30H21NO5/c1-30-25-21-9-4-2-7-19(21)24(20-8-3-5-10-22(20)25)26(30)27(32)31(29(30)34)17-12-14-18(15-13-17)36-28(33)23-11-6-16-35-23/h2-16,24-26H,1H3/t24?,25?,26-,30+/m0/s1
• InChIKey: AAVIYLKUOXSYBV-ZJNPCZJOSA-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 [4-[(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] furan-2-carboxylate?

The IUPAC name of [4-[(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] furan-2-carboxylate (CID 1314286) is [4-[(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] furan-2-carboxylate.

What is the SMILES notation for [4-[(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] furan-2-carboxylate?

The canonical SMILES for [4-[(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] furan-2-carboxylate is C[C@]12C(=O)N(c3ccc(OC(=O)c4ccco4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21.

What is the InChIKey of [4-[(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] furan-2-carboxylate?

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

What are the key properties of [4-[(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] furan-2-carboxylate?

[4-[(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] 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 [4-[(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] furan-2-carboxylate is sourced from PubChem (CID 1314286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).