1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone

C38H51N2O3+ — CID 155552703

About 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone

1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone (PubChem CID 155552703) has the molecular formula C38H51N2O3+ and a molecular weight of 583.84 g/mol. Its IUPAC name is 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone
• PubChem CID: 155552703
• Molecular Formula: C38H51N2O3+
• Molecular Weight: 583.84 g/mol
• Exact Mass: 583.39
• IUPAC Name: 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](n6cc[n+](CC(=O)c7ccccc7)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C38H51N2O3/c1-25-12-17-38(42-23-25)26(2)35-34(43-38)21-32-30-11-10-28-20-29(13-15-36(28,3)31(30)14-16-37(32,35)4)40-19-18-39(24-40)22-33(41)27-8-6-5-7-9-27/h5-10,18-19,24-26,29-32,34-35H,11-17,20-23H2,1-4H3/q+1/t25-,26+,29+,30-,31+,32+,34+,35+,36+,37+,38-/m1/s1
• InChIKey: KBLYIKGNMGVKTG-AAPKXTFWSA-N
• XLogP: 7.57
• TPSA: 44.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.84
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone?

The IUPAC name of 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone (CID 155552703) is 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone.

What is the SMILES notation for 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone?

The canonical SMILES for 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](n6cc[n+](CC(=O)c7ccccc7)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone?

The InChIKey is KBLYIKGNMGVKTG-AAPKXTFWSA-N. The full InChI is InChI=1S/C38H51N2O3/c1-25-12-17-38(42-23-25)26(2)35-34(43-38)21-32-30-11-10-28-20-29(13-15-36(28,3)31(30)14-16-37(32,35)4)40-19-18-39(24-40)22-33(41)27-8-6-5-7-9-27/h5-10,18-19,24-26,29-32,34-35H,11-17,20-23H2,1-4H3/q+1/t25-,26+,29+,30-,31+,32+,34+,35+,36+,37+,38-/m1/s1.

What are the key properties of 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone?

1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone has a molecular weight of 583.84 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]imidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 155552703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).