[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate

C39H62F5NO8 — CID 164789082

About [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate

[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate (PubChem CID 164789082) has the molecular formula C39H62F5NO8 and a molecular weight of 767.91 g/mol. Its IUPAC name is [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate
• PubChem CID: 164789082
• Molecular Formula: C39H62F5NO8
• Molecular Weight: 767.91 g/mol
• Exact Mass: 767.44
• IUPAC Name: [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate
• SMILES: CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](OC(=O)COCCOCCOCCNC(F)(F)F)[C@H]5C(C)(C)C(F)(F)CC[C@@]56C[C@@]46CC[C@]23C)O1
• InChI: InChI=1S/C39H62F5NO8/c1-31(2)30-25(52-28(47)22-51-19-18-50-17-16-49-15-14-45-39(42,43)44)20-26-34(6)21-24(46)29(35(7)9-8-27(53-35)32(3,4)48)33(34,5)10-11-36(26)23-37(30,36)12-13-38(31,40)41/h24-27,29-30,45-46,48H,8-23H2,1-7H3/t24-,25-,26-,27-,29-,30-,33+,34-,35-,36-,37+/m0/s1
• InChIKey: DWZIAYADWUUXHM-SKIINOBSSA-N
• XLogP: 6.42
• TPSA: 115.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.91
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate?

The IUPAC name of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate (CID 164789082) is [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate is CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](OC(=O)COCCOCCOCCNC(F)(F)F)[C@H]5C(C)(C)C(F)(F)CC[C@@]56C[C@@]46CC[C@]23C)O1.

What is the InChIKey of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate?

The InChIKey is DWZIAYADWUUXHM-SKIINOBSSA-N. The full InChI is InChI=1S/C39H62F5NO8/c1-31(2)30-25(52-28(47)22-51-19-18-50-17-16-49-15-14-45-39(42,43)44)20-26-34(6)21-24(46)29(35(7)9-8-27(53-35)32(3,4)48)33(34,5)10-11-36(26)23-37(30,36)12-13-38(31,40)41/h24-27,29-30,45-46,48H,8-23H2,1-7H3/t24-,25-,26-,27-,29-,30-,33+,34-,35-,36-,37+/m0/s1.

What are the key properties of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate?

[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 767.91 g/mol, XLogP of 6.42, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 164789082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).