[(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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate

C35H51F5O8S — CID 158357116

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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate

[(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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate (PubChem CID 158357116) has the molecular formula C35H51F5O8S and a molecular weight of 726.84 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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate.

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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
• PubChem CID: 158357116
• Molecular Formula: C35H51F5O8S
• Molecular Weight: 726.84 g/mol
• Exact Mass: 726.32
• 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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
• SMILES: COCCOCCOCCOCC(=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/C35H51F5O8S/c1-33-12-10-28-27-7-6-26(48-31(42)23-47-18-17-46-16-15-45-14-13-44-2)22-25(27)21-24(32(28)29(33)8-9-30(33)41)5-3-19-49(43)20-4-11-34(36,37)35(38,39)40/h6-7,22,24,28-30,32,41H,3-5,8-21,23H2,1-2H3/t24-,28-,29+,30+,32-,33+,49?/m1/s1
• InChIKey: XMNGSSVEWKTLAM-NVWCXQRESA-N
• XLogP: 6.24
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.84
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?

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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate (CID 158357116) 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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate.

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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?

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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate is COCCOCCOCCOCC(=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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?

The InChIKey is XMNGSSVEWKTLAM-NVWCXQRESA-N. The full InChI is InChI=1S/C35H51F5O8S/c1-33-12-10-28-27-7-6-26(48-31(42)23-47-18-17-46-16-15-45-14-13-44-2)22-25(27)21-24(32(28)29(33)8-9-30(33)41)5-3-19-49(43)20-4-11-34(36,37)35(38,39)40/h6-7,22,24,28-30,32,41H,3-5,8-21,23H2,1-2H3/t24-,28-,29+,30+,32-,33+,49?/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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?

[(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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate has a molecular weight of 726.84 g/mol, XLogP of 6.24, 20 rotatable bonds, 1 hydrogen bond donors, and 8 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] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate is sourced from PubChem (CID 158357116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).