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

C27H27F3O3S — CID 138969446

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

[(8S,9S,13S,14S)-17-(4-ethenylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 138969446) has the molecular formula C27H27F3O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-17-(4-ethenylphenyl)-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-ethenylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
• PubChem CID: 138969446
• Molecular Formula: C27H27F3O3S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.16
• IUPAC Name: [(8S,9S,13S,14S)-17-(4-ethenylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
• SMILES: C=Cc1ccc(C2=CC[C@H]3[C@@H]4CCc5cc(OS(=O)(=O)C(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1
• InChI: InChI=1S/C27H27F3O3S/c1-3-17-4-6-18(7-5-17)24-12-13-25-23-10-8-19-16-20(33-34(31,32)27(28,29)30)9-11-21(19)22(23)14-15-26(24,25)2/h3-7,9,11-12,16,22-23,25H,1,8,10,13-15H2,2H3/t22-,23-,25+,26-/m1/s1
• InChIKey: DURWUYCQRHXXPD-VHCQPULKSA-N
• XLogP: 7.11
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-17-(4-ethenylphenyl)-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-ethenylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 138969446) is [(8S,9S,13S,14S)-17-(4-ethenylphenyl)-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-ethenylphenyl)-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-ethenylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is C=Cc1ccc(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-ethenylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?

The InChIKey is DURWUYCQRHXXPD-VHCQPULKSA-N. The full InChI is InChI=1S/C27H27F3O3S/c1-3-17-4-6-18(7-5-17)24-12-13-25-23-10-8-19-16-20(33-34(31,32)27(28,29)30)9-11-21(19)22(23)14-15-26(24,25)2/h3-7,9,11-12,16,22-23,25H,1,8,10,13-15H2,2H3/t22-,23-,25+,26-/m1/s1.

What are the key properties of [(8S,9S,13S,14S)-17-(4-ethenylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?

[(8S,9S,13S,14S)-17-(4-ethenylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 488.57 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,13S,14S)-17-(4-ethenylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138969446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).