(11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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

C40H47F5O4S — CID 88985343

IUPAC(11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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
SMILESCSc1ccc(/C=C/c2ccc([C@H]3C[C@@]4(C)C(CCC4(O)C(F)(F)C(F)(F)F)C4CCC5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C40H47F5O4S/c1-34(2)23-48-37(49-24-34)19-16-32-33-29(15-18-36(32,46)22-37)31-17-20-38(47,39(41,42)40(43,44)45)35(31,3)21-30(33)27-11-7-25(8-12-27)5-6-26-9-13-28(50-4)14-10-26/h5-14,29-31,46-47H,15-24H2,1-4H3/b6-5+/t29?,30-,31?,35+,36?,38?/m1/s1
InChIKeyWQEVBLJLCGEUBV-KMUOPYQVSA-N
MW718.87 g/mol
LogP9.80
Rot. Bonds5

About (11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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 88985343) has the molecular formula C40H47F5O4S and a molecular weight of 718.87 g/mol. Its IUPAC name is (11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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 CID88985343
Molecular FormulaC40H47F5O4S
Molecular Weight718.87 g/mol
Exact Mass718.31
IUPAC Name(11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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
SMILESCSc1ccc(/C=C/c2ccc([C@H]3C[C@@]4(C)C(CCC4(O)C(F)(F)C(F)(F)F)C4CCC5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C40H47F5O4S/c1-34(2)23-48-37(49-24-34)19-16-32-33-29(15-18-36(32,46)22-37)31-17-20-38(47,39(41,42)40(43,44)45)35(31,3)21-30(33)27-11-7-25(8-12-27)5-6-26-9-13-28(50-4)14-10-26/h5-14,29-31,46-47H,15-24H2,1-4H3/b6-5+/t29?,30-,31?,35+,36?,38?/m1/s1
InChIKeyWQEVBLJLCGEUBV-KMUOPYQVSA-N
XLogP9.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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 88985343) is (11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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 CSc1ccc(/C=C/c2ccc([C@H]3C[C@@]4(C)C(CCC4(O)C(F)(F)C(F)(F)F)C4CCC5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1.
What is the InChIKey of (11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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 WQEVBLJLCGEUBV-KMUOPYQVSA-N. The full InChI is InChI=1S/C40H47F5O4S/c1-34(2)23-48-37(49-24-34)19-16-32-33-29(15-18-36(32,46)22-37)31-17-20-38(47,39(41,42)40(43,44)45)35(31,3)21-30(33)27-11-7-25(8-12-27)5-6-26-9-13-28(50-4)14-10-26/h5-14,29-31,46-47H,15-24H2,1-4H3/b6-5+/t29?,30-,31?,35+,36?,38?/m1/s1.
What are the key properties of (11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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 718.87 g/mol, XLogP of 9.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11'R,13'S)-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-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 88985343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).