4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile

C32H38F5NO4 — CID 89036206

IUPAC4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile
SMILESCC1(C)COC2(CCC3=C4C(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(C#N)cc2)OC1
InChIInChI=1S/C32H38F5NO4/c1-26(2)17-41-29(42-18-26)12-9-24-25-21(8-11-28(24,39)16-29)23-10-13-30(40,31(33,34)32(35,36)37)27(23,3)14-22(25)20-6-4-19(15-38)5-7-20/h4-7,21-23,39-40H,8-14,16-18H2,1-3H3/t21?,22-,23?,27+,28?,30+/m1/s1
InChIKeyBOFBLXUYMGYHDJ-IGLZBXPFSA-N
MW595.65 g/mol
LogP6.78
Rot. Bonds2

About 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile

4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile (PubChem CID 89036206) has the molecular formula C32H38F5NO4 and a molecular weight of 595.65 g/mol. Its IUPAC name is 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile.

Molecular Properties

Compound Name4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile
PubChem CID89036206
Molecular FormulaC32H38F5NO4
Molecular Weight595.65 g/mol
Exact Mass595.27
IUPAC Name4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile
SMILESCC1(C)COC2(CCC3=C4C(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(C#N)cc2)OC1
InChIInChI=1S/C32H38F5NO4/c1-26(2)17-41-29(42-18-26)12-9-24-25-21(8-11-28(24,39)16-29)23-10-13-30(40,31(33,34)32(35,36)37)27(23,3)14-22(25)20-6-4-19(15-38)5-7-20/h4-7,21-23,39-40H,8-14,16-18H2,1-3H3/t21?,22-,23?,27+,28?,30+/m1/s1
InChIKeyBOFBLXUYMGYHDJ-IGLZBXPFSA-N
XLogP6.78
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 56.78
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 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile?
The IUPAC name of 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile (CID 89036206) is 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile.
What is the SMILES notation for 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile?
The canonical SMILES for 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile is CC1(C)COC2(CCC3=C4C(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile?
The InChIKey is BOFBLXUYMGYHDJ-IGLZBXPFSA-N. The full InChI is InChI=1S/C32H38F5NO4/c1-26(2)17-41-29(42-18-26)12-9-24-25-21(8-11-28(24,39)16-29)23-10-13-30(40,31(33,34)32(35,36)37)27(23,3)14-22(25)20-6-4-19(15-38)5-7-20/h4-7,21-23,39-40H,8-14,16-18H2,1-3H3/t21?,22-,23?,27+,28?,30+/m1/s1.
What are the key properties of 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile?
4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile has a molecular weight of 595.65 g/mol, XLogP of 6.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]benzonitrile is sourced from PubChem (CID 89036206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).