[(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C44H59F5O5S — CID 101001003

About [(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 101001003) has the molecular formula C44H59F5O5S and a molecular weight of 795.01 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 101001003
• Molecular Formula: C44H59F5O5S
• Molecular Weight: 795.01 g/mol
• Exact Mass: 794.40
• IUPAC Name: [(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: CC(C)(C)C(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C44H59F5O5S/c1-41(2,3)40(51)54-37-22-21-36-38-31(18-11-8-6-5-7-9-14-26-55(52)27-15-24-43(45,46)44(47,48)49)28-32-29-33(53-39(50)30-16-12-10-13-17-30)19-20-34(32)35(38)23-25-42(36,37)4/h10,12-13,16-17,19-20,29,31,35-38H,5-9,11,14-15,18,21-28H2,1-4H3/t31-,35-,36+,37+,38-,42+,55?/m1/s1
• InChIKey: OECBOEGVVCWLET-QNTMNTEZSA-N
• XLogP: 11.79
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.01
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 101001003) is [(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

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

The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is CC(C)(C)C(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C.

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

The InChIKey is OECBOEGVVCWLET-QNTMNTEZSA-N. The full InChI is InChI=1S/C44H59F5O5S/c1-41(2,3)40(51)54-37-22-21-36-38-31(18-11-8-6-5-7-9-14-26-55(52)27-15-24-43(45,46)44(47,48)49)28-32-29-33(53-39(50)30-16-12-10-13-17-30)19-20-34(32)35(38)23-25-42(36,37)4/h10,12-13,16-17,19-20,29,31,35-38H,5-9,11,14-15,18,21-28H2,1-4H3/t31-,35-,36+,37+,38-,42+,55?/m1/s1.

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

[(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 795.01 g/mol, XLogP of 11.79, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 101001003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).