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

C34H46F4O4S — CID 123161857

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

11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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 123161857) has the molecular formula C34H46F4O4S and a molecular weight of 626.80 g/mol. Its IUPAC name is 11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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: 11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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: 123161857
• Molecular Formula: C34H46F4O4S
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.31
• IUPAC Name: 11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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: CCSc1ccc(C2CC3(C)C(CCC3(O)C(F)(F)C(C)(F)F)C3CCC4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1
• InChI: InChI=1S/C34H46F4O4S/c1-6-43-22-9-7-21(8-10-22)24-17-29(4)25(13-16-33(29,40)34(37,38)30(5,35)36)23-11-14-31(39)18-32(15-12-26(31)27(23)24)41-19-28(2,3)20-42-32/h7-10,23-25,39-40H,6,11-20H2,1-5H3
• InChIKey: YNGLYSLIAZLHAA-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	8.11
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 11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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 11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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 123161857) is 11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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 11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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 11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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 CCSc1ccc(C2CC3(C)C(CCC3(O)C(F)(F)C(C)(F)F)C3CCC4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1.

What is the InChIKey of 11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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 YNGLYSLIAZLHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F4O4S/c1-6-43-22-9-7-21(8-10-22)24-17-29(4)25(13-16-33(29,40)34(37,38)30(5,35)36)23-11-14-31(39)18-32(15-12-26(31)27(23)24)41-19-28(2,3)20-42-32/h7-10,23-25,39-40H,6,11-20H2,1-5H3.

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

11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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 626.80 g/mol, XLogP of 8.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2-tetrafluoropropyl)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 123161857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).