4-[2-[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]ethynyl]benzoic acid

C40H43F5O6 — CID 88710171

IUPAC4-[2-[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]ethynyl]benzoic acid
SMILESCC1(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#Cc3ccc(C(=O)O)cc3)cc2)OC1
InChIInChI=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-/m0/s1
InChIKeyQOVLMFSDCSRIEO-QECHCRJRSA-N
MW714.77 g/mol
LogP8.01
Rot. Bonds3

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

4-[2-[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]ethynyl]benzoic acid (PubChem CID 88710171) has the molecular formula C40H43F5O6 and a molecular weight of 714.77 g/mol. Its IUPAC name is 4-[2-[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]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[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]ethynyl]benzoic acid
PubChem CID88710171
Molecular FormulaC40H43F5O6
Molecular Weight714.77 g/mol
Exact Mass714.30
IUPAC Name4-[2-[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]ethynyl]benzoic acid
SMILESCC1(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#Cc3ccc(C(=O)O)cc3)cc2)OC1
InChIInChI=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-/m0/s1
InChIKeyQOVLMFSDCSRIEO-QECHCRJRSA-N
XLogP8.01
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[2-[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]ethynyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[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]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[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]ethynyl]benzoic acid (CID 88710171) is 4-[2-[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]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[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]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[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]ethynyl]benzoic acid 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#Cc3ccc(C(=O)O)cc3)cc2)OC1.
What is the InChIKey of 4-[2-[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]ethynyl]benzoic acid?
The InChIKey is QOVLMFSDCSRIEO-QECHCRJRSA-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-/m0/s1.
What are the key properties of 4-[2-[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]ethynyl]benzoic acid?
4-[2-[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]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-[(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]ethynyl]benzoic acid is sourced from PubChem (CID 88710171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).