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

C38H45F5O4S — CID 87412840

About (5'R,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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 87412840) has the molecular formula C38H45F5O4S and a molecular weight of 692.83 g/mol. Its IUPAC name is (5'R,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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: 87412840
• Molecular Formula: C38H45F5O4S
• Molecular Weight: 692.83 g/mol
• Exact Mass: 692.30
• IUPAC Name: (5'R,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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: 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(SCc3ccccc3)cc2)OC1
• InChI: InChI=1S/C38H45F5O4S/c1-32(2)22-46-35(47-23-32)17-14-30-31-27(13-16-34(30,44)21-35)29-15-18-36(45,37(39,40)38(41,42)43)33(29,3)19-28(31)25-9-11-26(12-10-25)48-20-24-7-5-4-6-8-24/h4-12,27-29,44-45H,13-23H2,1-3H3/t27?,28-,29?,33+,34-,36+/m1/s1
• InChIKey: UUNDIPSWBAQTQN-YTKNIGNKSA-N
• XLogP: 9.20
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.83
LogP ≤ 5	9.20
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)-11'-(4-benzylsulfanylphenyl)-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,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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 87412840) is (5'R,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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 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(SCc3ccccc3)cc2)OC1.

What is the InChIKey of (5'R,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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 UUNDIPSWBAQTQN-YTKNIGNKSA-N. The full InChI is InChI=1S/C38H45F5O4S/c1-32(2)22-46-35(47-23-32)17-14-30-31-27(13-16-34(30,44)21-35)29-15-18-36(45,37(39,40)38(41,42)43)33(29,3)19-28(31)25-9-11-26(12-10-25)48-20-24-7-5-4-6-8-24/h4-12,27-29,44-45H,13-23H2,1-3H3/t27?,28-,29?,33+,34-,36+/m1/s1.

What are the key properties of (5'R,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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,11'R,13'S,17'S)-11'-(4-benzylsulfanylphenyl)-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 692.83 g/mol, XLogP of 9.20, 5 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)-11'-(4-benzylsulfanylphenyl)-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 87412840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).