[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate

C42H65FO7 — CID 69331742

About [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate

[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate (PubChem CID 69331742) has the molecular formula C42H65FO7 and a molecular weight of 700.97 g/mol. Its IUPAC name is [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate.

Molecular Properties

• Compound Name: [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate
• PubChem CID: 69331742
• Molecular Formula: C42H65FO7
• Molecular Weight: 700.97 g/mol
• Exact Mass: 700.47
• IUPAC Name: [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]3OC(C)(C)O[C@]32C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F
• InChI: InChI=1S/C42H65FO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(47)48-36-28-40(5)33(27-35-42(40,34(46)29-44)50-38(2,3)49-35)32-23-22-30-26-31(45)24-25-39(30,4)41(32,36)43/h24-26,32-33,35-36,44H,6-23,27-29H2,1-5H3/t32-,33-,35+,36-,39-,40-,41-,42+/m0/s1
• InChIKey: QHJKIXUCLDWUJU-AIJCMUHVSA-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 [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate?

The IUPAC name of [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate (CID 69331742) is [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate.

What is the SMILES notation for [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate?

The canonical SMILES for [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]3OC(C)(C)O[C@]32C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F.

What is the InChIKey of [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate?

The InChIKey is QHJKIXUCLDWUJU-AIJCMUHVSA-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)48-36-28-40(5)33(27-35-42(40,34(46)29-44)50-38(2,3)49-35)32-23-22-30-26-31(45)24-25-39(30,4)41(32,36)43/h24-26,32-33,35-36,44H,6-23,27-29H2,1-5H3/t32-,33-,35+,36-,39-,40-,41-,42+/m0/s1.

What are the key properties of [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate?

[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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 [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] octadecanoate is sourced from PubChem (CID 69331742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).