methyl 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]benzoate

C36H33F5O4 — CID 50898510

IUPACmethyl 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]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)c1
InChIInChI=1S/C36H33F5O4/c1-33-20-29(23-10-8-21(9-11-23)6-7-22-4-3-5-25(18-22)32(43)45-2)31-27-15-13-26(42)19-24(27)12-14-28(31)30(33)16-17-34(33,44)35(37,38)36(39,40)41/h3-5,8-11,18-19,28-30,44H,12-17,20H2,1-2H3/t28-,29+,30-,33-,34-/m0/s1
InChIKeyDEKHCALHDFDIOV-BWQSSOLDSA-N
MW624.65 g/mol
LogP7.70
Rot. Bonds3

About methyl 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]benzoate

methyl 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]benzoate (PubChem CID 50898510) has the molecular formula C36H33F5O4 and a molecular weight of 624.65 g/mol. Its IUPAC name is methyl 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]benzoate.

Molecular Properties

Compound Namemethyl 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]benzoate
PubChem CID50898510
Molecular FormulaC36H33F5O4
Molecular Weight624.65 g/mol
Exact Mass624.23
IUPAC Namemethyl 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]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)c1
InChIInChI=1S/C36H33F5O4/c1-33-20-29(23-10-8-21(9-11-23)6-7-22-4-3-5-25(18-22)32(43)45-2)31-27-15-13-26(42)19-24(27)12-14-28(31)30(33)16-17-34(33,44)35(37,38)36(39,40)41/h3-5,8-11,18-19,28-30,44H,12-17,20H2,1-2H3/t28-,29+,30-,33-,34-/m0/s1
InChIKeyDEKHCALHDFDIOV-BWQSSOLDSA-N
XLogP7.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 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]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]benzoate?
The IUPAC name of methyl 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]benzoate (CID 50898510) is methyl 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]benzoate.
What is the SMILES notation for methyl 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]benzoate?
The canonical SMILES for methyl 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]benzoate is COC(=O)c1cccc(C#Cc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)c1.
What is the InChIKey of methyl 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]benzoate?
The InChIKey is DEKHCALHDFDIOV-BWQSSOLDSA-N. The full InChI is InChI=1S/C36H33F5O4/c1-33-20-29(23-10-8-21(9-11-23)6-7-22-4-3-5-25(18-22)32(43)45-2)31-27-15-13-26(42)19-24(27)12-14-28(31)30(33)16-17-34(33,44)35(37,38)36(39,40)41/h3-5,8-11,18-19,28-30,44H,12-17,20H2,1-2H3/t28-,29+,30-,33-,34-/m0/s1.
What are the key properties of methyl 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]benzoate?
methyl 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]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 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]benzoate is sourced from PubChem (CID 50898510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).