[2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate

C42H65FO7 — CID 69331274

About [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate

[2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate (PubChem CID 69331274) has the molecular formula C42H65FO7 and a molecular weight of 700.97 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate
• PubChem CID: 69331274
• Molecular Formula: C42H65FO7
• Molecular Weight: 700.97 g/mol
• Exact Mass: 700.47
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]12C
• InChI: InChI=1S/C42H65FO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(47)48-29-35(46)42-36(49-38(2,3)50-42)27-33-32-23-22-30-26-31(44)24-25-39(30,4)41(32,43)34(45)28-40(33,42)5/h24-26,32-34,36,45H,6-23,27-29H2,1-5H3/t32-,33-,34-,36+,39-,40-,41?,42+/m0/s1
• InChIKey: OBDVLGSETSDSJR-NALFMJKGSA-N
• XLogP: 9.23
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.97
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate (CID 69331274) is [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]12C.

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate?

The InChIKey is OBDVLGSETSDSJR-NALFMJKGSA-N. The full InChI is InChI=1S/C42H65FO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(47)48-29-35(46)42-36(49-38(2,3)50-42)27-33-32-23-22-30-26-31(44)24-25-39(30,4)41(32,43)34(45)28-40(33,42)5/h24-26,32-34,36,45H,6-23,27-29H2,1-5H3/t32-,33-,34-,36+,39-,40-,41?,42+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate?

[2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate has a molecular weight of 700.97 g/mol, XLogP of 9.23, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,11S,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] octadecanoate is sourced from PubChem (CID 69331274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).