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

C34H43F5O4 — CID 88985335

IUPAC(11'R,13'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC=C(C)c1ccc([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)cc1
InChIInChI=1S/C34H43F5O4/c1-20(2)21-6-8-22(9-7-21)24-16-29(5)25(12-15-32(29,41)33(35,36)34(37,38)39)23-10-13-30(40)17-31(14-11-26(30)27(23)24)42-18-28(3,4)19-43-31/h6-9,23-25,40-41H,1,10-19H2,2-5H3/t23?,24-,25?,29+,30?,32?/m1/s1
InChIKeyCAWLFIALCFPCER-VGHQQCOISA-N
MW610.70 g/mol
LogP7.94
Rot. Bonds3

About (11'R,13'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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 88985335) has the molecular formula C34H43F5O4 and a molecular weight of 610.70 g/mol. Its IUPAC name is (11'R,13'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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 CID88985335
Molecular FormulaC34H43F5O4
Molecular Weight610.70 g/mol
Exact Mass610.31
IUPAC Name(11'R,13'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC=C(C)c1ccc([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)cc1
InChIInChI=1S/C34H43F5O4/c1-20(2)21-6-8-22(9-7-21)24-16-29(5)25(12-15-32(29,41)33(35,36)34(37,38)39)23-10-13-30(40)17-31(14-11-26(30)27(23)24)42-18-28(3,4)19-43-31/h6-9,23-25,40-41H,1,10-19H2,2-5H3/t23?,24-,25?,29+,30?,32?/m1/s1
InChIKeyCAWLFIALCFPCER-VGHQQCOISA-N
XLogP7.94
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11'R,13'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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 88985335) is (11'R,13'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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=C(C)c1ccc([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)cc1.
What is the InChIKey of (11'R,13'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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 CAWLFIALCFPCER-VGHQQCOISA-N. The full InChI is InChI=1S/C34H43F5O4/c1-20(2)21-6-8-22(9-7-21)24-16-29(5)25(12-15-32(29,41)33(35,36)34(37,38)39)23-10-13-30(40)17-31(14-11-26(30)27(23)24)42-18-28(3,4)19-43-31/h6-9,23-25,40-41H,1,10-19H2,2-5H3/t23?,24-,25?,29+,30?,32?/m1/s1.
What are the key properties of (11'R,13'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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 610.70 g/mol, XLogP of 7.94, 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)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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 88985335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).