4-[2-[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]phenyl]ethynyl]benzoic acid

C40H43F5O6 — CID 88849720

About 4-[2-[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]phenyl]ethynyl]benzoic acid

4-[2-[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]phenyl]ethynyl]benzoic acid (PubChem CID 88849720) has the molecular formula C40H43F5O6 and a molecular weight of 714.77 g/mol. Its IUPAC name is 4-[2-[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]phenyl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[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]phenyl]ethynyl]benzoic acid
• PubChem CID: 88849720
• Molecular Formula: C40H43F5O6
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.30
• IUPAC Name: 4-[2-[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]phenyl]ethynyl]benzoic acid
• SMILES: 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#Cc3ccc(C(=O)O)cc3)cc2)OC1
• InChI: InChI=1S/C40H43F5O6/c1-34(2)22-50-37(51-23-34)18-15-31-32-28(14-17-36(31,48)21-37)30-16-19-38(49,39(41,42)40(43,44)45)35(30,3)20-29(32)26-10-6-24(7-11-26)4-5-25-8-12-27(13-9-25)33(46)47/h6-13,28-30,48-49H,14-23H2,1-3H3,(H,46,47)/t28?,29-,30?,35+,36?,38+/m1/s1
• InChIKey: QOVLMFSDCSRIEO-CDRKVLCLSA-N
• XLogP: 8.01
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[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]phenyl]ethynyl]benzoic acid?

The IUPAC name of 4-[2-[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]phenyl]ethynyl]benzoic acid (CID 88849720) is 4-[2-[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]phenyl]ethynyl]benzoic acid.

What is the SMILES notation for 4-[2-[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]phenyl]ethynyl]benzoic acid?

The canonical SMILES for 4-[2-[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]phenyl]ethynyl]benzoic acid 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#Cc3ccc(C(=O)O)cc3)cc2)OC1.

What is the InChIKey of 4-[2-[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]phenyl]ethynyl]benzoic acid?

The InChIKey is QOVLMFSDCSRIEO-CDRKVLCLSA-N. The full InChI is InChI=1S/C40H43F5O6/c1-34(2)22-50-37(51-23-34)18-15-31-32-28(14-17-36(31,48)21-37)30-16-19-38(49,39(41,42)40(43,44)45)35(30,3)20-29(32)26-10-6-24(7-11-26)4-5-25-8-12-27(13-9-25)33(46)47/h6-13,28-30,48-49H,14-23H2,1-3H3,(H,46,47)/t28?,29-,30?,35+,36?,38+/m1/s1.

What are the key properties of 4-[2-[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]phenyl]ethynyl]benzoic acid?

4-[2-[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]phenyl]ethynyl]benzoic acid has a molecular weight of 714.77 g/mol, XLogP of 8.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[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]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 88849720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).