[(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

C27H27F3O4S — CID 138969443

IUPAC[(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCC(=O)c1ccc(C2=CC[C@H]3[C@@H]4CCc5cc(OS(=O)(=O)C(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C27H27F3O4S/c1-16(31)17-3-5-18(6-4-17)24-11-12-25-23-9-7-19-15-20(34-35(32,33)27(28,29)30)8-10-21(19)22(23)13-14-26(24,25)2/h3-6,8,10-11,15,22-23,25H,7,9,12-14H2,1-2H3/t22-,23-,25+,26-/m1/s1
InChIKeyAATQTMYXMQTNLG-VHCQPULKSA-N
MW504.57 g/mol
LogP6.67
Rot. Bonds4

About [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

[(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 138969443) has the molecular formula C27H27F3O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
PubChem CID138969443
Molecular FormulaC27H27F3O4S
Molecular Weight504.57 g/mol
Exact Mass504.16
IUPAC Name[(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCC(=O)c1ccc(C2=CC[C@H]3[C@@H]4CCc5cc(OS(=O)(=O)C(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C27H27F3O4S/c1-16(31)17-3-5-18(6-4-17)24-11-12-25-23-9-7-19-15-20(34-35(32,33)27(28,29)30)8-10-21(19)22(23)13-14-26(24,25)2/h3-6,8,10-11,15,22-23,25H,7,9,12-14H2,1-2H3/t22-,23-,25+,26-/m1/s1
InChIKeyAATQTMYXMQTNLG-VHCQPULKSA-N
XLogP6.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 138969443) is [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is CC(=O)c1ccc(C2=CC[C@H]3[C@@H]4CCc5cc(OS(=O)(=O)C(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1.
What is the InChIKey of [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The InChIKey is AATQTMYXMQTNLG-VHCQPULKSA-N. The full InChI is InChI=1S/C27H27F3O4S/c1-16(31)17-3-5-18(6-4-17)24-11-12-25-23-9-7-19-15-20(34-35(32,33)27(28,29)30)8-10-21(19)22(23)13-14-26(24,25)2/h3-6,8,10-11,15,22-23,25H,7,9,12-14H2,1-2H3/t22-,23-,25+,26-/m1/s1.
What are the key properties of [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
[(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 504.57 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138969443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).