[3-[(15R,19R)-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] heptanoate

C31H29NO4 — CID 41168289

About [3-[(15R,19R)-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] heptanoate

[3-[(15R,19R)-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] heptanoate (PubChem CID 41168289) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is [3-[(15R,19R)-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] heptanoate.

Molecular Properties

• Compound Name: [3-[(15R,19R)-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] heptanoate
• PubChem CID: 41168289
• Molecular Formula: C31H29NO4
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.21
• IUPAC Name: [3-[(15R,19R)-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] heptanoate
• SMILES: CCCCCCC(=O)Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1
• InChI: InChI=1S/C31H29NO4/c1-2-3-4-5-17-25(33)36-20-12-10-11-19(18-20)32-30(34)28-26-21-13-6-7-14-22(21)27(29(28)31(32)35)24-16-9-8-15-23(24)26/h6-16,18,26-29H,2-5,17H2,1H3/t26?,27?,28-,29-/m1/s1
• InChIKey: GJMUDKOCPGQEEI-HCXPYDJZSA-N
• XLogP: 5.96
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(15R,19R)-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] heptanoate?

The IUPAC name of [3-[(15R,19R)-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] heptanoate (CID 41168289) is [3-[(15R,19R)-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] heptanoate.

What is the SMILES notation for [3-[(15R,19R)-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] heptanoate?

The canonical SMILES for [3-[(15R,19R)-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] heptanoate is CCCCCCC(=O)Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1.

What is the InChIKey of [3-[(15R,19R)-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] heptanoate?

The InChIKey is GJMUDKOCPGQEEI-HCXPYDJZSA-N. The full InChI is InChI=1S/C31H29NO4/c1-2-3-4-5-17-25(33)36-20-12-10-11-19(18-20)32-30(34)28-26-21-13-6-7-14-22(21)27(29(28)31(32)35)24-16-9-8-15-23(24)26/h6-16,18,26-29H,2-5,17H2,1H3/t26?,27?,28-,29-/m1/s1.

What are the key properties of [3-[(15R,19R)-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] heptanoate?

[3-[(15R,19R)-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] heptanoate has a molecular weight of 479.58 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(15R,19R)-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] heptanoate is sourced from PubChem (CID 41168289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).