3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid

C35H31F5O4 — CID 88709691

IUPAC3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid
SMILESC[C@]12C[C@H](c3ccc(C#Cc4cccc(C(=O)O)c4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H31F5O4/c1-32-19-28(22-9-7-20(8-10-22)5-6-21-3-2-4-24(17-21)31(42)43)30-26-14-12-25(41)18-23(26)11-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h2-4,7-10,17-18,27-29,44H,11-16,19H2,1H3,(H,42,43)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyNKACMSXREFNAQM-IUBAKRFESA-N
MW610.62 g/mol
LogP7.61
Rot. Bonds3

About 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid

3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid (PubChem CID 88709691) has the molecular formula C35H31F5O4 and a molecular weight of 610.62 g/mol. Its IUPAC name is 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid
PubChem CID88709691
Molecular FormulaC35H31F5O4
Molecular Weight610.62 g/mol
Exact Mass610.21
IUPAC Name3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid
SMILESC[C@]12C[C@H](c3ccc(C#Cc4cccc(C(=O)O)c4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H31F5O4/c1-32-19-28(22-9-7-20(8-10-22)5-6-21-3-2-4-24(17-21)31(42)43)30-26-14-12-25(41)18-23(26)11-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h2-4,7-10,17-18,27-29,44H,11-16,19H2,1H3,(H,42,43)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyNKACMSXREFNAQM-IUBAKRFESA-N
XLogP7.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid (CID 88709691) is 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid is C[C@]12C[C@H](c3ccc(C#Cc4cccc(C(=O)O)c4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid?
The InChIKey is NKACMSXREFNAQM-IUBAKRFESA-N. The full InChI is InChI=1S/C35H31F5O4/c1-32-19-28(22-9-7-20(8-10-22)5-6-21-3-2-4-24(17-21)31(42)43)30-26-14-12-25(41)18-23(26)11-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h2-4,7-10,17-18,27-29,44H,11-16,19H2,1H3,(H,42,43)/t27-,28+,29-,32-,33-/m0/s1.
What are the key properties of 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid?
3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid has a molecular weight of 610.62 g/mol, XLogP of 7.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 88709691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).