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

C26H24F6O4S — CID 138969442

IUPAC[(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CC=C2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24F6O4S/c1-24-13-12-20-19-9-7-18(36-37(33,34)26(30,31)32)14-16(19)4-8-21(20)23(24)11-10-22(24)15-2-5-17(6-3-15)35-25(27,28)29/h2-3,5-7,9-10,14,20-21,23H,4,8,11-13H2,1H3/t20-,21-,23+,24-/m1/s1
InChIKeyFHCKIYROGSDQNK-CJTFWIGWSA-N
MW546.53 g/mol
LogP7.36
Rot. Bonds4

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

[(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 138969442) has the molecular formula C26H24F6O4S and a molecular weight of 546.53 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
PubChem CID138969442
Molecular FormulaC26H24F6O4S
Molecular Weight546.53 g/mol
Exact Mass546.13
IUPAC Name[(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CC=C2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24F6O4S/c1-24-13-12-20-19-9-7-18(36-37(33,34)26(30,31)32)14-16(19)4-8-21(20)23(24)11-10-22(24)15-2-5-17(6-3-15)35-25(27,28)29/h2-3,5-7,9-10,14,20-21,23H,4,8,11-13H2,1H3/t20-,21-,23+,24-/m1/s1
InChIKeyFHCKIYROGSDQNK-CJTFWIGWSA-N
XLogP7.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 57.36
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)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 138969442) is [(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CC=C2c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The InChIKey is FHCKIYROGSDQNK-CJTFWIGWSA-N. The full InChI is InChI=1S/C26H24F6O4S/c1-24-13-12-20-19-9-7-18(36-37(33,34)26(30,31)32)14-16(19)4-8-21(20)23(24)11-10-22(24)15-2-5-17(6-3-15)35-25(27,28)29/h2-3,5-7,9-10,14,20-21,23H,4,8,11-13H2,1H3/t20-,21-,23+,24-/m1/s1.
What are the key properties of [(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
[(8S,9S,13S,14S)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 546.53 g/mol, XLogP of 7.36, 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)-13-methyl-17-[4-(trifluoromethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138969442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).