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

C33H43F5O4S — CID 87338344

About (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 87338344) has the molecular formula C33H43F5O4S and a molecular weight of 630.76 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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: 87338344
• Molecular Formula: C33H43F5O4S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.28
• IUPAC Name: (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
• InChI: InChI=1S/C33H43F5O4S/c1-5-43-21-8-6-20(7-9-21)23-16-28(4)24(12-15-31(28,40)32(34,35)33(36,37)38)22-10-13-29(39)17-30(14-11-25(29)26(22)23)41-18-27(2,3)19-42-30/h6-9,22-24,39-40H,5,10-19H2,1-4H3/t22-,23+,24-,28-,29+,31-/m0/s1
• InChIKey: MAFUFOAJOJHJLX-AWYIZEAKSA-N
• XLogP: 8.02
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	8.02
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,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 87338344) is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 MAFUFOAJOJHJLX-AWYIZEAKSA-N. The full InChI is InChI=1S/C33H43F5O4S/c1-5-43-21-8-6-20(7-9-21)23-16-28(4)24(12-15-31(28,40)32(34,35)33(36,37)38)22-10-13-29(39)17-30(14-11-25(29)26(22)23)41-18-27(2,3)19-42-30/h6-9,22-24,39-40H,5,10-19H2,1-4H3/t22-,23+,24-,28-,29+,31-/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 630.76 g/mol, XLogP of 8.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-ethylsulfanylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 87338344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).