[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate

C28H37NO4 — CID 59678892

About [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate

[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate (PubChem CID 59678892) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate.

Molecular Properties

• Compound Name: [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate
• PubChem CID: 59678892
• Molecular Formula: C28H37NO4
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.27
• IUPAC Name: [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate
• SMILES: C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)C(=O)c6ccco6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
• InChI: InChI=1S/C28H37NO4/c1-17-21-8-9-23-20-7-6-18-15-19(33-26(31)25(30)24-5-4-14-32-24)10-12-27(18,2)22(20)11-13-28(21,23)16-29(17)3/h4-6,14,17,19-23H,7-13,15-16H2,1-3H3/t17-,19-,20+,21+,22-,23-,27-,28-/m0/s1
• InChIKey: ZQCLCGBOOJEJNO-KDCQQXLUSA-N
• XLogP: 5.27
• TPSA: 59.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate?

The IUPAC name of [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate (CID 59678892) is [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate.

What is the SMILES notation for [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate?

The canonical SMILES for [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate is C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)C(=O)c6ccco6)CC[C@]5(C)[C@H]4CC[C@]23CN1C.

What is the InChIKey of [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate?

The InChIKey is ZQCLCGBOOJEJNO-KDCQQXLUSA-N. The full InChI is InChI=1S/C28H37NO4/c1-17-21-8-9-23-20-7-6-18-15-19(33-26(31)25(30)24-5-4-14-32-24)10-12-27(18,2)22(20)11-13-28(21,23)16-29(17)3/h4-6,14,17,19-23H,7-13,15-16H2,1-3H3/t17-,19-,20+,21+,22-,23-,27-,28-/m0/s1.

What are the key properties of [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate?

[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate has a molecular weight of 451.61 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate is sourced from PubChem (CID 59678892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).