4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid

C36H37FO8 — CID 167194198

About 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid

4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid (PubChem CID 167194198) has the molecular formula C36H37FO8 and a molecular weight of 616.68 g/mol. Its IUPAC name is 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid
• PubChem CID: 167194198
• Molecular Formula: C36H37FO8
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.25
• IUPAC Name: 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1C[C@H]1OC(c3ccc(Cc4ccc(C(=O)O)cc4)cc3F)O[C@]12C(=O)CO
• InChI: InChI=1S/C36H37FO8/c1-34-12-11-23(39)15-22(34)8-10-24-26-16-30-36(29(41)18-38,35(26,2)17-28(40)31(24)34)45-33(44-30)25-9-5-20(14-27(25)37)13-19-3-6-21(7-4-19)32(42)43/h3-7,9,11-12,14-15,24,26,28,30-31,33,38,40H,8,10,13,16-18H2,1-2H3,(H,42,43)/t24-,26?,28?,30+,31?,33?,34-,35-,36+/m0/s1
• InChIKey: MWRVEZAQZARTTP-WXJAZYSJSA-N
• XLogP: 4.72
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid?

The IUPAC name of 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid (CID 167194198) is 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid.

What is the SMILES notation for 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid?

The canonical SMILES for 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1C[C@H]1OC(c3ccc(Cc4ccc(C(=O)O)cc4)cc3F)O[C@]12C(=O)CO.

What is the InChIKey of 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid?

The InChIKey is MWRVEZAQZARTTP-WXJAZYSJSA-N. The full InChI is InChI=1S/C36H37FO8/c1-34-12-11-23(39)15-22(34)8-10-24-26-16-30-36(29(41)18-38,35(26,2)17-28(40)31(24)34)45-33(44-30)25-9-5-20(14-27(25)37)13-19-3-6-21(7-4-19)32(42)43/h3-7,9,11-12,14-15,24,26,28,30-31,33,38,40H,8,10,13,16-18H2,1-2H3,(H,42,43)/t24-,26?,28?,30+,31?,33?,34-,35-,36+/m0/s1.

What are the key properties of 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid?

4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid has a molecular weight of 616.68 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 167194198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).