3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid

C37H33F5O4 — CID 88710141

IUPAC3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid
SMILESC[C@]12C[C@H](c3ccc(C#C/C=C\c4cccc(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/C37H33F5O4/c1-34-21-30(24-11-9-22(10-12-24)5-2-3-6-23-7-4-8-26(19-23)33(44)45)32-28-16-14-27(43)20-25(28)13-15-29(32)31(34)17-18-35(34,46)36(38,39)37(40,41)42/h3-4,6-12,19-20,29-31,46H,13-18,21H2,1H3,(H,44,45)/b6-3-/t29-,30+,31-,34-,35-/m0/s1
InChIKeyFVUXFWBSTBPBKL-OPQLCVBASA-N
MW636.66 g/mol
LogP8.28
Rot. Bonds4

About 3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid

3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid (PubChem CID 88710141) has the molecular formula C37H33F5O4 and a molecular weight of 636.66 g/mol. Its IUPAC name is 3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid
PubChem CID88710141
Molecular FormulaC37H33F5O4
Molecular Weight636.66 g/mol
Exact Mass636.23
IUPAC Name3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid
SMILESC[C@]12C[C@H](c3ccc(C#C/C=C\c4cccc(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/C37H33F5O4/c1-34-21-30(24-11-9-22(10-12-24)5-2-3-6-23-7-4-8-26(19-23)33(44)45)32-28-16-14-27(43)20-25(28)13-15-29(32)31(34)17-18-35(34,46)36(38,39)37(40,41)42/h3-4,6-12,19-20,29-31,46H,13-18,21H2,1H3,(H,44,45)/b6-3-/t29-,30+,31-,34-,35-/m0/s1
InChIKeyFVUXFWBSTBPBKL-OPQLCVBASA-N
XLogP8.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 58.28
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid?
The IUPAC name of 3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid (CID 88710141) is 3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid?
The canonical SMILES for 3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid is C[C@]12C[C@H](c3ccc(C#C/C=C\c4cccc(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-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid?
The InChIKey is FVUXFWBSTBPBKL-OPQLCVBASA-N. The full InChI is InChI=1S/C37H33F5O4/c1-34-21-30(24-11-9-22(10-12-24)5-2-3-6-23-7-4-8-26(19-23)33(44)45)32-28-16-14-27(43)20-25(28)13-15-29(32)31(34)17-18-35(34,46)36(38,39)37(40,41)42/h3-4,6-12,19-20,29-31,46H,13-18,21H2,1H3,(H,44,45)/b6-3-/t29-,30+,31-,34-,35-/m0/s1.
What are the key properties of 3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid?
3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid has a molecular weight of 636.66 g/mol, XLogP of 8.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-[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]but-1-en-3-ynyl]benzoic acid is sourced from PubChem (CID 88710141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).