propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate

C26H32O4 — CID 90748115

About propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate

propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate (PubChem CID 90748115) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate.

Molecular Properties

• Compound Name: propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
• PubChem CID: 90748115
• Molecular Formula: C26H32O4
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.23
• IUPAC Name: propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
• SMILES: CCCOC(=O)[C@@H]1C=C2CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)[C@@]13CC2
• InChI: InChI=1S/C26H32O4/c1-4-13-30-23(29)18-15-16-14-17(27)5-11-25(16,3)19-7-12-26-20(22(18)19)6-9-24(26,2)10-8-21(26)28/h6,15,18H,4-5,7-14H2,1-3H3/t18-,24+,25?,26-/m1/s1
• InChIKey: XPJYHTAMXIRRNY-WFBGOTMSSA-N
• XLogP: 5.03
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?

The IUPAC name of propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate (CID 90748115) is propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate.

What is the SMILES notation for propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?

The canonical SMILES for propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate is CCCOC(=O)[C@@H]1C=C2CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)[C@@]13CC2.

What is the InChIKey of propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?

The InChIKey is XPJYHTAMXIRRNY-WFBGOTMSSA-N. The full InChI is InChI=1S/C26H32O4/c1-4-13-30-23(29)18-15-16-14-17(27)5-11-25(16,3)19-7-12-26-20(22(18)19)6-9-24(26,2)10-8-21(26)28/h6,15,18H,4-5,7-14H2,1-3H3/t18-,24+,25?,26-/m1/s1.

What are the key properties of propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?

propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate is sourced from PubChem (CID 90748115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).