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

C39H48F4O4S — CID 70805548

About (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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 70805548) has the molecular formula C39H48F4O4S and a molecular weight of 688.87 g/mol. Its IUPAC name is (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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: 70805548
• Molecular Formula: C39H48F4O4S
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.32
• IUPAC Name: (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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(-c2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)[C@@](C)(F)C(F)(F)F)C4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
• InChI: InChI=1S/C39H48F4O4S/c1-33(2)22-46-37(47-23-33)18-15-31-32-28(14-17-36(31,44)21-37)30-16-19-38(45,35(4,40)39(41,42)43)34(30,3)20-29(32)26-8-6-24(7-9-26)25-10-12-27(48-5)13-11-25/h6-13,28-30,44-45H,14-23H2,1-5H3/t28?,29-,30?,34+,35-,36-,38+/m1/s1
• InChIKey: JDJDJJIPIRITEL-SVKJGZLCSA-N
• XLogP: 9.39
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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 70805548) is (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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(-c2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)[C@@](C)(F)C(F)(F)F)C4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1.

What is the InChIKey of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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 JDJDJJIPIRITEL-SVKJGZLCSA-N. The full InChI is InChI=1S/C39H48F4O4S/c1-33(2)22-46-37(47-23-33)18-15-31-32-28(14-17-36(31,44)21-37)30-16-19-38(45,35(4,40)39(41,42)43)34(30,3)20-29(32)26-8-6-24(7-9-26)25-10-12-27(48-5)13-11-25/h6-13,28-30,44-45H,14-23H2,1-5H3/t28?,29-,30?,34+,35-,36-,38+/m1/s1.

What are the key properties of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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 688.87 g/mol, XLogP of 9.39, 4 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-(4-methylsulfanylphenyl)phenyl]-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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 70805548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).