4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile

C36H43NO3 — CID 22883479

IUPAC4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile
SMILESCC1(C)COC2(CCC3=C(CCC4C3[C@@H](c3ccc(-c5ccc(C#N)cc5)cc3)C[C@@]3(C)C4CC[C@@H]3O)C2)OC1
InChIInChI=1S/C36H43NO3/c1-34(2)21-39-36(40-22-34)17-16-28-27(18-36)12-13-29-31-14-15-32(38)35(31,3)19-30(33(28)29)26-10-8-25(9-11-26)24-6-4-23(20-37)5-7-24/h4-11,29-33,38H,12-19,21-22H2,1-3H3/t29?,30-,31?,32+,33?,35+/m1/s1
InChIKeyUBIQMWXILSZBFN-NOIJVUPGSA-N
MW537.74 g/mol
LogP7.77
Rot. Bonds2

About 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile

4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile (PubChem CID 22883479) has the molecular formula C36H43NO3 and a molecular weight of 537.74 g/mol. Its IUPAC name is 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile
PubChem CID22883479
Molecular FormulaC36H43NO3
Molecular Weight537.74 g/mol
Exact Mass537.32
IUPAC Name4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile
SMILESCC1(C)COC2(CCC3=C(CCC4C3[C@@H](c3ccc(-c5ccc(C#N)cc5)cc3)C[C@@]3(C)C4CC[C@@H]3O)C2)OC1
InChIInChI=1S/C36H43NO3/c1-34(2)21-39-36(40-22-34)17-16-28-27(18-36)12-13-29-31-14-15-32(38)35(31,3)19-30(33(28)29)26-10-8-25(9-11-26)24-6-4-23(20-37)5-7-24/h4-11,29-33,38H,12-19,21-22H2,1-3H3/t29?,30-,31?,32+,33?,35+/m1/s1
InChIKeyUBIQMWXILSZBFN-NOIJVUPGSA-N
XLogP7.77
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile (CID 22883479) is 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile is CC1(C)COC2(CCC3=C(CCC4C3[C@@H](c3ccc(-c5ccc(C#N)cc5)cc3)C[C@@]3(C)C4CC[C@@H]3O)C2)OC1.
What is the InChIKey of 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile?
The InChIKey is UBIQMWXILSZBFN-NOIJVUPGSA-N. The full InChI is InChI=1S/C36H43NO3/c1-34(2)21-39-36(40-22-34)17-16-28-27(18-36)12-13-29-31-14-15-32(38)35(31,3)19-30(33(28)29)26-10-8-25(9-11-26)24-6-4-23(20-37)5-7-24/h4-11,29-33,38H,12-19,21-22H2,1-3H3/t29?,30-,31?,32+,33?,35+/m1/s1.
What are the key properties of 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile?
4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile has a molecular weight of 537.74 g/mol, XLogP of 7.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile is sourced from PubChem (CID 22883479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).