pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate

C35H45NO4 — CID 40735384

About pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate

pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate (PubChem CID 40735384) has the molecular formula C35H45NO4 and a molecular weight of 543.75 g/mol. Its IUPAC name is pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate.

Molecular Properties

• Compound Name: pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
• PubChem CID: 40735384
• Molecular Formula: C35H45NO4
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.33
• IUPAC Name: pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
• SMILES: CCCCCCCCCCCCCCCOC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C35H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-40-29(37)24-36-34(38)32-30-25-19-14-15-20-26(25)31(33(32)35(36)39)28-22-17-16-21-27(28)30/h14-17,19-22,30-33H,2-13,18,23-24H2,1H3/t30?,31?,32-,33-/m0/s1
• InChIKey: ZDAYPYLBUQYHSO-PEELMAGKSA-N
• XLogP: 7.51
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	7.51
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate (CID 40735384) is pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate.

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

The canonical SMILES for pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate is CCCCCCCCCCCCCCCOC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.

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

The InChIKey is ZDAYPYLBUQYHSO-PEELMAGKSA-N. The full InChI is InChI=1S/C35H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-40-29(37)24-36-34(38)32-30-25-19-14-15-20-26(25)31(33(32)35(36)39)28-22-17-16-21-27(28)30/h14-17,19-22,30-33H,2-13,18,23-24H2,1H3/t30?,31?,32-,33-/m0/s1.

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

pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate has a molecular weight of 543.75 g/mol, XLogP of 7.51, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate is sourced from PubChem (CID 40735384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).