[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate

C21H29F3O3S — CID 59263729

IUPAC[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESC[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC32)C1
InChIInChI=1S/C21H29F3O3S/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(20(16,3)11-9-17(15)19)27-28(25,26)21(22,23)24/h4,7,13,15-17H,5-6,8-12H2,1-3H3/t13-,15?,16?,17?,19-,20-/m0/s1
InChIKeyLAEKNEUPKAOBMK-WCQRSGRZSA-N
MW418.52 g/mol
LogP5.95
Rot. Bonds2

About [(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate

[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (PubChem CID 59263729) has the molecular formula C21H29F3O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
PubChem CID59263729
Molecular FormulaC21H29F3O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESC[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC32)C1
InChIInChI=1S/C21H29F3O3S/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(20(16,3)11-9-17(15)19)27-28(25,26)21(22,23)24/h4,7,13,15-17H,5-6,8-12H2,1-3H3/t13-,15?,16?,17?,19-,20-/m0/s1
InChIKeyLAEKNEUPKAOBMK-WCQRSGRZSA-N
XLogP5.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (CID 59263729) is [(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is C[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC32)C1.
What is the InChIKey of [(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The InChIKey is LAEKNEUPKAOBMK-WCQRSGRZSA-N. The full InChI is InChI=1S/C21H29F3O3S/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(20(16,3)11-9-17(15)19)27-28(25,26)21(22,23)24/h4,7,13,15-17H,5-6,8-12H2,1-3H3/t13-,15?,16?,17?,19-,20-/m0/s1.
What are the key properties of [(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate has a molecular weight of 418.52 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59263729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).