2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile

C38H45F5N2O5 — CID 118305680

About 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile

2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile (PubChem CID 118305680) has the molecular formula C38H45F5N2O5 and a molecular weight of 704.78 g/mol. Its IUPAC name is 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile.

Molecular Properties

• Compound Name: 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile
• PubChem CID: 118305680
• Molecular Formula: C38H45F5N2O5
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.32
• IUPAC Name: 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile
• SMILES: CC1(C)COC2(CCC3=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(/C=C/CC(O)(C#N)CC#N)cc2)OC1
• InChI: InChI=1S/C38H45F5N2O5/c1-31(2)22-49-35(50-23-31)15-11-29-30-26(10-14-34(29,47)20-35)28-12-16-36(48,37(39,40)38(41,42)43)32(28,3)19-27(30)25-8-6-24(7-9-25)5-4-13-33(46,21-45)17-18-44/h4-9,26-28,46-48H,10-17,19-20,22-23H2,1-3H3/b5-4+/t26-,27+,28-,32-,33?,34+,36-/m0/s1
• InChIKey: MKUXEOKUXMNCAT-MJHKVISFSA-N
• XLogP: 7.48
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile?

The IUPAC name of 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile (CID 118305680) is 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile.

What is the SMILES notation for 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile?

The canonical SMILES for 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile is CC1(C)COC2(CCC3=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(/C=C/CC(O)(C#N)CC#N)cc2)OC1.

What is the InChIKey of 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile?

The InChIKey is MKUXEOKUXMNCAT-MJHKVISFSA-N. The full InChI is InChI=1S/C38H45F5N2O5/c1-31(2)22-49-35(50-23-31)15-11-29-30-26(10-14-34(29,47)20-35)28-12-16-36(48,37(39,40)38(41,42)43)32(28,3)19-27(30)25-8-6-24(7-9-25)5-4-13-33(46,21-45)17-18-44/h4-9,26-28,46-48H,10-17,19-20,22-23H2,1-3H3/b5-4+/t26-,27+,28-,32-,33?,34+,36-/m0/s1.

What are the key properties of 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile?

2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile has a molecular weight of 704.78 g/mol, XLogP of 7.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[4-[(5'R,8'S,11'R,13'S,14'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]phenyl]prop-2-enyl]-2-hydroxybutanedinitrile is sourced from PubChem (CID 118305680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).