[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate

C38H57F5O9S — CID 158357117

About [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 158357117) has the molecular formula C38H57F5O9S and a molecular weight of 784.92 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 158357117
• Molecular Formula: C38H57F5O9S
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.36
• IUPAC Name: [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COCCOCCOCCOCCOCCC(=O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C38H57F5O9S/c1-36-13-10-31-30-7-6-29(52-34(45)11-14-48-17-18-50-21-22-51-20-19-49-16-15-47-2)26-28(30)25-27(35(31)32(36)8-9-33(36)44)5-3-23-53(46)24-4-12-37(39,40)38(41,42)43/h6-7,26-27,31-33,35,44H,3-5,8-25H2,1-2H3/t27-,31-,32+,33+,35-,36+,53?/m1/s1
• InChIKey: QGIGHSJQBYCLKG-RFZPVCGPSA-N
• XLogP: 6.64
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate (CID 158357117) is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate is COCCOCCOCCOCCOCCC(=O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is QGIGHSJQBYCLKG-RFZPVCGPSA-N. The full InChI is InChI=1S/C38H57F5O9S/c1-36-13-10-31-30-7-6-29(52-34(45)11-14-48-17-18-50-21-22-51-20-19-49-16-15-47-2)26-28(30)25-27(35(31)32(36)8-9-33(36)44)5-3-23-53(46)24-4-12-37(39,40)38(41,42)43/h6-7,26-27,31-33,35,44H,3-5,8-25H2,1-2H3/t27-,31-,32+,33+,35-,36+,53?/m1/s1.

What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate?

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 784.92 g/mol, XLogP of 6.64, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158357117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).