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

C33H43F5O4S — CID 87412838

IUPAC(5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-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
SMILESCCSc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C33H43F5O4S/c1-5-43-21-8-6-20(7-9-21)23-16-28(4)24(12-15-31(28,40)32(34,35)33(36,37)38)22-10-13-29(39)17-30(14-11-25(29)26(22)23)41-18-27(2,3)19-42-30/h6-9,22-24,39-40H,5,10-19H2,1-4H3/t22?,23-,24?,28+,29-,31+/m1/s1
InChIKeyMAFUFOAJOJHJLX-OCINWTDISA-N
MW630.76 g/mol
LogP8.02
Rot. Bonds4

About (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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 87412838) has the molecular formula C33H43F5O4S and a molecular weight of 630.76 g/mol. Its IUPAC name is (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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 CID87412838
Molecular FormulaC33H43F5O4S
Molecular Weight630.76 g/mol
Exact Mass630.28
IUPAC Name(5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-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
SMILESCCSc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C33H43F5O4S/c1-5-43-21-8-6-20(7-9-21)23-16-28(4)24(12-15-31(28,40)32(34,35)33(36,37)38)22-10-13-29(39)17-30(14-11-25(29)26(22)23)41-18-27(2,3)19-42-30/h6-9,22-24,39-40H,5,10-19H2,1-4H3/t22?,23-,24?,28+,29-,31+/m1/s1
InChIKeyMAFUFOAJOJHJLX-OCINWTDISA-N
XLogP8.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 58.02
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,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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 87412838) is (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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 CCSc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1.
What is the InChIKey of (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-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 MAFUFOAJOJHJLX-OCINWTDISA-N. The full InChI is InChI=1S/C33H43F5O4S/c1-5-43-21-8-6-20(7-9-21)23-16-28(4)24(12-15-31(28,40)32(34,35)33(36,37)38)22-10-13-29(39)17-30(14-11-25(29)26(22)23)41-18-27(2,3)19-42-30/h6-9,22-24,39-40H,5,10-19H2,1-4H3/t22?,23-,24?,28+,29-,31+/m1/s1.
What are the key properties of (5'R,11'R,13'S,17'S)-11'-(4-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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 630.76 g/mol, XLogP of 8.02, 4 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-ethylsulfanylphenyl)-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 87412838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).