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

C37H43F5O4S — CID 87412850

About (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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 87412850) has the molecular formula C37H43F5O4S and a molecular weight of 678.80 g/mol. Its IUPAC name is (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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: 87412850
• Molecular Formula: C37H43F5O4S
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.28
• IUPAC Name: (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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: CC1(C)COC2(CCC3=C4C(CC[C@@]3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(-c3ccc(S)cc3)cc2)OC1
• InChI: InChI=1S/C37H43F5O4S/c1-31(2)20-45-34(46-21-31)16-13-29-30-26(12-15-33(29,43)19-34)28-14-17-35(44,36(38,39)37(40,41)42)32(28,3)18-27(30)24-6-4-22(5-7-24)23-8-10-25(47)11-9-23/h4-11,26-28,43-44,47H,12-21H2,1-3H3/t26?,27-,28?,32+,33-,35+/m1/s1
• InChIKey: ICRNDDLREYLLDP-LHKSOHHDSA-N
• XLogP: 8.87
• TPSA: 58.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.80
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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 87412850) is (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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 CC1(C)COC2(CCC3=C4C(CC[C@@]3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(-c3ccc(S)cc3)cc2)OC1.

What is the InChIKey of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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 ICRNDDLREYLLDP-LHKSOHHDSA-N. The full InChI is InChI=1S/C37H43F5O4S/c1-31(2)20-45-34(46-21-31)16-13-29-30-26(12-15-33(29,43)19-34)28-14-17-35(44,36(38,39)37(40,41)42)32(28,3)18-27(30)24-6-4-22(5-7-24)23-8-10-25(47)11-9-23/h4-11,26-28,43-44,47H,12-21H2,1-3H3/t26?,27-,28?,32+,33-,35+/m1/s1.

What are the key properties of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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 678.80 g/mol, XLogP of 8.87, 3 rotatable bonds, 3 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-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(4-sulfanylphenyl)phenyl]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 87412850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).