(11'R,13'S)-11'-(3-ethenylphenyl)-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

C33H41F5O4 — CID 88985481

About (11'R,13'S)-11'-(3-ethenylphenyl)-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

(11'R,13'S)-11'-(3-ethenylphenyl)-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 88985481) has the molecular formula C33H41F5O4 and a molecular weight of 596.68 g/mol. Its IUPAC name is (11'R,13'S)-11'-(3-ethenylphenyl)-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: (11'R,13'S)-11'-(3-ethenylphenyl)-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: 88985481
• Molecular Formula: C33H41F5O4
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.29
• IUPAC Name: (11'R,13'S)-11'-(3-ethenylphenyl)-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: C=Cc1cccc([C@H]2C[C@@]3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4(O)CC5(CCC4=C32)OCC(C)(C)CO5)c1
• InChI: InChI=1S/C33H41F5O4/c1-5-20-7-6-8-21(15-20)23-16-28(4)24(11-14-31(28,40)32(34,35)33(36,37)38)22-9-12-29(39)17-30(13-10-25(29)26(22)23)41-18-27(2,3)19-42-30/h5-8,15,22-24,39-40H,1,9-14,16-19H2,2-4H3/t22?,23-,24?,28+,29?,31?/m1/s1
• InChIKey: IAPYPEXNAQSJSA-JBSBTZQYSA-N
• XLogP: 7.55
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (11'R,13'S)-11'-(3-ethenylphenyl)-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 (11'R,13'S)-11'-(3-ethenylphenyl)-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 88985481) is (11'R,13'S)-11'-(3-ethenylphenyl)-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 (11'R,13'S)-11'-(3-ethenylphenyl)-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 (11'R,13'S)-11'-(3-ethenylphenyl)-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 C=Cc1cccc([C@H]2C[C@@]3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4(O)CC5(CCC4=C32)OCC(C)(C)CO5)c1.

What is the InChIKey of (11'R,13'S)-11'-(3-ethenylphenyl)-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 IAPYPEXNAQSJSA-JBSBTZQYSA-N. The full InChI is InChI=1S/C33H41F5O4/c1-5-20-7-6-8-21(15-20)23-16-28(4)24(11-14-31(28,40)32(34,35)33(36,37)38)22-9-12-29(39)17-30(13-10-25(29)26(22)23)41-18-27(2,3)19-42-30/h5-8,15,22-24,39-40H,1,9-14,16-19H2,2-4H3/t22?,23-,24?,28+,29?,31?/m1/s1.

What are the key properties of (11'R,13'S)-11'-(3-ethenylphenyl)-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?

(11'R,13'S)-11'-(3-ethenylphenyl)-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 596.68 g/mol, XLogP of 7.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11'R,13'S)-11'-(3-ethenylphenyl)-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 88985481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).