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

C20H27F3O3S — CID 54274637

IUPAC[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(OS(=O)(=O)C(F)(F)F)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H27F3O3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(26-27(24,25)20(21,22)23)7-11-19(13,2)17(15)8-10-18/h5,12,15-17H,3-4,6-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyRMOIUCZNOJKPTK-VMXHOPILSA-N
MW404.49 g/mol
LogP5.70
Rot. Bonds2

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

[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 54274637) has the molecular formula C20H27F3O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S)-10,13-dimethyl-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,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
PubChem CID54274637
Molecular FormulaC20H27F3O3S
Molecular Weight404.49 g/mol
Exact Mass404.16
IUPAC Name[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(OS(=O)(=O)C(F)(F)F)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H27F3O3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(26-27(24,25)20(21,22)23)7-11-19(13,2)17(15)8-10-18/h5,12,15-17H,3-4,6-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyRMOIUCZNOJKPTK-VMXHOPILSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid
CID 57238424
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174381888
(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
CID 18645228
(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22842444
(8R,9R,10R,13R,14R)-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124912176
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 99572059
(8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 130378582
[(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 89060069
(8R,9S,10R,13S,14S)-17-ethynyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 57145288
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S)-10,13-dimethyl-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,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 54274637) is [(8S,9S,10R,13S,14S)-10,13-dimethyl-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,13S,14S)-10,13-dimethyl-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,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is C[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(OS(=O)(=O)C(F)(F)F)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of [(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The InChIKey is RMOIUCZNOJKPTK-VMXHOPILSA-N. The full InChI is InChI=1S/C20H27F3O3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(26-27(24,25)20(21,22)23)7-11-19(13,2)17(15)8-10-18/h5,12,15-17H,3-4,6-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 404.49 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54274637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).