(7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C33H49F6NO4S — CID 20683860

About (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 20683860) has the molecular formula C33H49F6NO4S and a molecular weight of 669.81 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 20683860
• Molecular Formula: C33H49F6NO4S
• Molecular Weight: 669.81 g/mol
• Exact Mass: 669.33
• IUPAC Name: (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: CN(CCCCC[C@@H]1Cc2cc(O)c(F)cc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C33H49F6NO4S/c1-30-13-10-24-25-21-27(34)28(41)20-23(25)19-22(29(24)26(30)11-14-31(30,2)42)9-5-4-6-15-40(3)16-8-18-45(43,44)17-7-12-32(35,36)33(37,38)39/h20-22,24,26,29,41-42H,4-19H2,1-3H3/t22-,24-,26+,29-,30+,31+/m1/s1
• InChIKey: LDSBAWOJYIOZNL-XYXWAHNYSA-N
• XLogP: 7.64
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.81
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 20683860) is (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CN(CCCCC[C@@H]1Cc2cc(O)c(F)cc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.

What is the InChIKey of (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is LDSBAWOJYIOZNL-XYXWAHNYSA-N. The full InChI is InChI=1S/C33H49F6NO4S/c1-30-13-10-24-25-21-27(34)28(41)20-23(25)19-22(29(24)26(30)11-14-31(30,2)42)9-5-4-6-15-40(3)16-8-18-45(43,44)17-7-12-32(35,36)33(37,38)39/h20-22,24,26,29,41-42H,4-19H2,1-3H3/t22-,24-,26+,29-,30+,31+/m1/s1.

What are the key properties of (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 669.81 g/mol, XLogP of 7.64, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 20683860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).