[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate

C33H39FO7 — CID 70962552

About [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate

[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate (PubChem CID 70962552) has the molecular formula C33H39FO7 and a molecular weight of 566.67 g/mol. Its IUPAC name is [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate.

Molecular Properties

• Compound Name: [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate
• PubChem CID: 70962552
• Molecular Formula: C33H39FO7
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.27
• IUPAC Name: [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate
• SMILES: Cc1ccc(CC(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]23C)cc1
• InChI: InChI=1S/C33H39FO7/c1-19-6-8-20(9-7-19)14-28(38)39-18-26(37)33-27(40-29(2,3)41-33)16-24-23-11-10-21-15-22(35)12-13-30(21,4)32(23,34)25(36)17-31(24,33)5/h6-9,12-13,15,23-25,27,36H,10-11,14,16-18H2,1-5H3/t23?,24-,25-,27+,30-,31-,32-,33+/m0/s1
• InChIKey: VGAXVJZEFSGYDL-SQLVEGBISA-N
• XLogP: 4.52
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate?

The IUPAC name of [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate (CID 70962552) is [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate.

What is the SMILES notation for [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate?

The canonical SMILES for [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate is Cc1ccc(CC(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]23C)cc1.

What is the InChIKey of [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate?

The InChIKey is VGAXVJZEFSGYDL-SQLVEGBISA-N. The full InChI is InChI=1S/C33H39FO7/c1-19-6-8-20(9-7-19)14-28(38)39-18-26(37)33-27(40-29(2,3)41-33)16-24-23-11-10-21-15-22(35)12-13-30(21,4)32(23,34)25(36)17-31(24,33)5/h6-9,12-13,15,23-25,27,36H,10-11,14,16-18H2,1-5H3/t23?,24-,25-,27+,30-,31-,32-,33+/m0/s1.

What are the key properties of [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate?

[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate has a molecular weight of 566.67 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-(4-methylphenyl)acetate is sourced from PubChem (CID 70962552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).