(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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

C38H45F5O4S — CID 87338769

IUPAC(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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(-c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C38H45F5O4S/c1-32(2)21-46-35(47-22-32)17-14-30-31-27(13-16-34(30,44)20-35)29-15-18-36(45,37(39,40)38(41,42)43)33(29,3)19-28(31)25-7-5-23(6-8-25)24-9-11-26(48-4)12-10-24/h5-12,27-29,44-45H,13-22H2,1-4H3/t27-,28+,29-,33-,34+,36-/m0/s1
InChIKeyYYRYHMCMKAPJFR-UNSXMICZSA-N
MW692.83 g/mol
LogP9.30
Rot. Bonds4

About (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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

(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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 87338769) has the molecular formula C38H45F5O4S and a molecular weight of 692.83 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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 CID87338769
Molecular FormulaC38H45F5O4S
Molecular Weight692.83 g/mol
Exact Mass692.30
IUPAC Name(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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(-c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C38H45F5O4S/c1-32(2)21-46-35(47-22-32)17-14-30-31-27(13-16-34(30,44)20-35)29-15-18-36(45,37(39,40)38(41,42)43)33(29,3)19-28(31)25-7-5-23(6-8-25)24-9-11-26(48-4)12-10-24/h5-12,27-29,44-45H,13-22H2,1-4H3/t27-,28+,29-,33-,34+,36-/m0/s1
InChIKeyYYRYHMCMKAPJFR-UNSXMICZSA-N
XLogP9.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 59.30
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'}

Analyze (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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 (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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 (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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 87338769) is (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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 (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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 (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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(-c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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 YYRYHMCMKAPJFR-UNSXMICZSA-N. The full InChI is InChI=1S/C38H45F5O4S/c1-32(2)21-46-35(47-22-32)17-14-30-31-27(13-16-34(30,44)20-35)29-15-18-36(45,37(39,40)38(41,42)43)33(29,3)19-28(31)25-7-5-23(6-8-25)24-9-11-26(48-4)12-10-24/h5-12,27-29,44-45H,13-22H2,1-4H3/t27-,28+,29-,33-,34+,36-/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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?
(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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 692.83 g/mol, XLogP of 9.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfanylphenyl)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 87338769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).