methyl 4-[2-[4-[(11R,13S,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]benzoate

C36H33F5O4 — CID 88849718

About methyl 4-[2-[4-[(11R,13S,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]benzoate

methyl 4-[2-[4-[(11R,13S,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]benzoate (PubChem CID 88849718) has the molecular formula C36H33F5O4 and a molecular weight of 624.65 g/mol. Its IUPAC name is methyl 4-[2-[4-[(11R,13S,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]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[(11R,13S,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]benzoate
• PubChem CID: 88849718
• Molecular Formula: C36H33F5O4
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.23
• IUPAC Name: methyl 4-[2-[4-[(11R,13S,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]benzoate
• SMILES: COC(=O)c1ccc(C#Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
• InChI: InChI=1S/C36H33F5O4/c1-33-20-29(23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)32(43)45-2)31-27-16-14-26(42)19-25(27)13-15-28(31)30(33)17-18-34(33,44)35(37,38)36(39,40)41/h5-12,19,28-30,44H,13-18,20H2,1-2H3/t28?,29-,30?,33+,34+/m1/s1
• InChIKey: AVVIKDHDMRHTAB-XZCXZHHQSA-N
• XLogP: 7.70
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[(11R,13S,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]benzoate?

The IUPAC name of methyl 4-[2-[4-[(11R,13S,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]benzoate (CID 88849718) is methyl 4-[2-[4-[(11R,13S,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]benzoate.

What is the SMILES notation for methyl 4-[2-[4-[(11R,13S,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]benzoate?

The canonical SMILES for methyl 4-[2-[4-[(11R,13S,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]benzoate is COC(=O)c1ccc(C#Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.

What is the InChIKey of methyl 4-[2-[4-[(11R,13S,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]benzoate?

The InChIKey is AVVIKDHDMRHTAB-XZCXZHHQSA-N. The full InChI is InChI=1S/C36H33F5O4/c1-33-20-29(23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)32(43)45-2)31-27-16-14-26(42)19-25(27)13-15-28(31)30(33)17-18-34(33,44)35(37,38)36(39,40)41/h5-12,19,28-30,44H,13-18,20H2,1-2H3/t28?,29-,30?,33+,34+/m1/s1.

What are the key properties of methyl 4-[2-[4-[(11R,13S,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]benzoate?

methyl 4-[2-[4-[(11R,13S,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]benzoate has a molecular weight of 624.65 g/mol, XLogP of 7.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[(11R,13S,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]benzoate is sourced from PubChem (CID 88849718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).