(5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C35H46F4O4S — CID 163833213

About (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 163833213) has the molecular formula C35H46F4O4S and a molecular weight of 638.81 g/mol. Its IUPAC name is (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

• Compound Name: (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• PubChem CID: 163833213
• Molecular Formula: C35H46F4O4S
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.31
• IUPAC Name: (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• SMILES: C=CC(F)(F)C(F)(F)[C@]1(O)CCC2C3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(SCC)cc3)C[C@@]21C)OCC(C)(C)CO5
• InChI: InChI=1S/C35H46F4O4S/c1-6-34(36,37)35(38,39)33(41)17-14-26-24-12-15-31(40)19-32(42-20-29(3,4)21-43-32)16-13-27(31)28(24)25(18-30(26,33)5)22-8-10-23(11-9-22)44-7-2/h6,8-11,24-26,40-41H,1,7,12-21H2,2-5H3/t24?,25-,26?,30+,31-,33+/m1/s1
• InChIKey: OFMJGKVLSDSKTL-MGEZQWTESA-N
• XLogP: 8.28
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

The IUPAC name of (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 163833213) is (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

What is the SMILES notation for (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

The canonical SMILES for (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is C=CC(F)(F)C(F)(F)[C@]1(O)CCC2C3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(SCC)cc3)C[C@@]21C)OCC(C)(C)CO5.

What is the InChIKey of (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

The InChIKey is OFMJGKVLSDSKTL-MGEZQWTESA-N. The full InChI is InChI=1S/C35H46F4O4S/c1-6-34(36,37)35(38,39)33(41)17-14-26-24-12-15-31(40)19-32(42-20-29(3,4)21-43-32)16-13-27(31)28(24)25(18-30(26,33)5)22-8-10-23(11-9-22)44-7-2/h6,8-11,24-26,40-41H,1,7,12-21H2,2-5H3/t24?,25-,26?,30+,31-,33+/m1/s1.

What are the key properties of (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

(5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 638.81 g/mol, XLogP of 8.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluorobut-3-enyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 163833213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).