1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone

C32H42FN2O4+ — CID 59809830

About 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone

1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone (PubChem CID 59809830) has the molecular formula C32H42FN2O4+ and a molecular weight of 537.70 g/mol. Its IUPAC name is 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
• PubChem CID: 59809830
• Molecular Formula: C32H42FN2O4+
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.31
• IUPAC Name: 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
• SMILES: CCc1ccc(C[n+]2cc3c([nH]2)C=C2CC[C@H]4[C@@H]5C[C@@H](C)[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)cc1
• InChI: InChI=1S/C32H41FN2O4/c1-5-20-6-8-21(9-7-20)16-35-17-22-14-29(3)23(13-26(22)34-35)10-11-24-25-12-19(2)32(39,28(38)18-36)30(25,4)15-27(37)31(24,29)33/h6-9,13,17,19,24-25,27,36-37,39H,5,10-12,14-16,18H2,1-4H3/p+1/t19-,24+,25+,27+,29+,30+,31+,32+/m1/s1
• InChIKey: GKQDTDQVDSFIPW-UOWDCGDYSA-O
• XLogP: 3.70
• TPSA: 97.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone (CID 59809830) is 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone is CCc1ccc(C[n+]2cc3c([nH]2)C=C2CC[C@H]4[C@@H]5C[C@@H](C)[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)cc1.

What is the InChIKey of 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone?

The InChIKey is GKQDTDQVDSFIPW-UOWDCGDYSA-O. The full InChI is InChI=1S/C32H41FN2O4/c1-5-20-6-8-21(9-7-20)16-35-17-22-14-29(3)23(13-26(22)34-35)10-11-24-25-12-19(2)32(39,28(38)18-36)30(25,4)15-27(37)31(24,29)33/h6-9,13,17,19,24-25,27,36-37,39H,5,10-12,14-16,18H2,1-4H3/p+1/t19-,24+,25+,27+,29+,30+,31+,32+/m1/s1.

What are the key properties of 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone?

1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone has a molecular weight of 537.70 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone is sourced from PubChem (CID 59809830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).