(5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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

C32H41F5O4S — CID 87412837

About (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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 87412837) has the molecular formula C32H41F5O4S and a molecular weight of 616.73 g/mol. Its IUPAC name is (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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: 87412837
• Molecular Formula: C32H41F5O4S
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.26
• IUPAC Name: (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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: CSc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
• InChI: InChI=1S/C32H41F5O4S/c1-26(2)17-40-29(41-18-26)13-10-24-25-21(9-12-28(24,38)16-29)23-11-14-30(39,31(33,34)32(35,36)37)27(23,3)15-22(25)19-5-7-20(42-4)8-6-19/h5-8,21-23,38-39H,9-18H2,1-4H3/t21?,22-,23?,27+,28-,30+/m1/s1
• InChIKey: ZCOFEKQMGCOJKO-RPTGCPMDSA-N
• XLogP: 7.63
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	7.63
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)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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 87412837) is (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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 CSc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1.

What is the InChIKey of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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 ZCOFEKQMGCOJKO-RPTGCPMDSA-N. The full InChI is InChI=1S/C32H41F5O4S/c1-26(2)17-40-29(41-18-26)13-10-24-25-21(9-12-28(24,38)16-29)23-11-14-30(39,31(33,34)32(35,36)37)27(23,3)15-22(25)19-5-7-20(42-4)8-6-19/h5-8,21-23,38-39H,9-18H2,1-4H3/t21?,22-,23?,27+,28-,30+/m1/s1.

What are the key properties of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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 616.73 g/mol, XLogP of 7.63, 3 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)-5,5,13'-trimethyl-11'-(4-methylsulfanylphenyl)-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 87412837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).