[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

C28H43F3O3S — CID 134833817

IUPAC[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OS(=O)(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H43F3O3S/c1-4-5-6-7-8-9-10-20-12-14-24-23-13-11-21-19-22(34-35(32,33)28(29,30)31)15-17-27(21,3)25(23)16-18-26(20,24)2/h11,19-20,23-25H,4-10,12-18H2,1-3H3/t20-,23-,24-,25-,26+,27-/m0/s1
InChIKeyOYGWPCMDPIBWEC-FFUWBUQXSA-N
MW516.71 g/mol
LogP8.68
Rot. Bonds9

About [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 134833817) has the molecular formula C28H43F3O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
PubChem CID134833817
Molecular FormulaC28H43F3O3S
Molecular Weight516.71 g/mol
Exact Mass516.29
IUPAC Name[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OS(=O)(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H43F3O3S/c1-4-5-6-7-8-9-10-20-12-14-24-23-13-11-21-19-22(34-35(32,33)28(29,30)31)15-17-27(21,3)25(23)16-18-26(20,24)2/h11,19-20,23-25H,4-10,12-18H2,1-3H3/t20-,23-,24-,25-,26+,27-/m0/s1
InChIKeyOYGWPCMDPIBWEC-FFUWBUQXSA-N
XLogP8.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 134833817) is [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OS(=O)(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The InChIKey is OYGWPCMDPIBWEC-FFUWBUQXSA-N. The full InChI is InChI=1S/C28H43F3O3S/c1-4-5-6-7-8-9-10-20-12-14-24-23-13-11-21-19-22(34-35(32,33)28(29,30)31)15-17-27(21,3)25(23)16-18-26(20,24)2/h11,19-20,23-25H,4-10,12-18H2,1-3H3/t20-,23-,24-,25-,26+,27-/m0/s1.
What are the key properties of [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 516.71 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134833817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).