methyl 3-[4-[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]but-1-en-3-ynyl]benzoate

C38H35F5O4 — CID 173463694

IUPACmethyl 3-[4-[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]but-1-en-3-ynyl]benzoate
SMILESCOC(=O)c1cccc(C=CC#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)c1
InChIInChI=1S/C38H35F5O4/c1-35-22-31(25-12-10-23(11-13-25)6-3-4-7-24-8-5-9-27(20-24)34(45)47-2)33-29-17-15-28(44)21-26(29)14-16-30(33)32(35)18-19-36(35,46)37(39,40)38(41,42)43/h4-5,7-13,20-21,30-32,46H,14-19,22H2,1-2H3/t30?,31-,32?,35+,36+/m1/s1
InChIKeyGKNDJUDHFZWJHL-XPPYHGIRSA-N
MW650.68 g/mol
LogP8.37
Rot. Bonds4

About methyl 3-[4-[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]but-1-en-3-ynyl]benzoate

methyl 3-[4-[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]but-1-en-3-ynyl]benzoate (PubChem CID 173463694) has the molecular formula C38H35F5O4 and a molecular weight of 650.68 g/mol. Its IUPAC name is methyl 3-[4-[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]but-1-en-3-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[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]but-1-en-3-ynyl]benzoate
PubChem CID173463694
Molecular FormulaC38H35F5O4
Molecular Weight650.68 g/mol
Exact Mass650.25
IUPAC Namemethyl 3-[4-[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]but-1-en-3-ynyl]benzoate
SMILESCOC(=O)c1cccc(C=CC#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)c1
InChIInChI=1S/C38H35F5O4/c1-35-22-31(25-12-10-23(11-13-25)6-3-4-7-24-8-5-9-27(20-24)34(45)47-2)33-29-17-15-28(44)21-26(29)14-16-30(33)32(35)18-19-36(35,46)37(39,40)38(41,42)43/h4-5,7-13,20-21,30-32,46H,14-19,22H2,1-2H3/t30?,31-,32?,35+,36+/m1/s1
InChIKeyGKNDJUDHFZWJHL-XPPYHGIRSA-N
XLogP8.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 58.37
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-[4-[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]but-1-en-3-ynyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[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]but-1-en-3-ynyl]benzoate?
The IUPAC name of methyl 3-[4-[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]but-1-en-3-ynyl]benzoate (CID 173463694) is methyl 3-[4-[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]but-1-en-3-ynyl]benzoate.
What is the SMILES notation for methyl 3-[4-[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]but-1-en-3-ynyl]benzoate?
The canonical SMILES for methyl 3-[4-[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]but-1-en-3-ynyl]benzoate is COC(=O)c1cccc(C=CC#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)c1.
What is the InChIKey of methyl 3-[4-[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]but-1-en-3-ynyl]benzoate?
The InChIKey is GKNDJUDHFZWJHL-XPPYHGIRSA-N. The full InChI is InChI=1S/C38H35F5O4/c1-35-22-31(25-12-10-23(11-13-25)6-3-4-7-24-8-5-9-27(20-24)34(45)47-2)33-29-17-15-28(44)21-26(29)14-16-30(33)32(35)18-19-36(35,46)37(39,40)38(41,42)43/h4-5,7-13,20-21,30-32,46H,14-19,22H2,1-2H3/t30?,31-,32?,35+,36+/m1/s1.
What are the key properties of methyl 3-[4-[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]but-1-en-3-ynyl]benzoate?
methyl 3-[4-[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]but-1-en-3-ynyl]benzoate has a molecular weight of 650.68 g/mol, XLogP of 8.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[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]but-1-en-3-ynyl]benzoate is sourced from PubChem (CID 173463694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).