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

C21H29F3O4S — CID 121403655

IUPAC[(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESCOC1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC32)C1
InChIInChI=1S/C21H29F3O4S/c1-19-10-8-14(27-3)12-13(19)4-5-15-16-6-7-18(20(16,2)11-9-17(15)19)28-29(25,26)21(22,23)24/h4,7,14-17H,5-6,8-12H2,1-3H3/t14?,15?,16?,17?,19-,20-/m0/s1
InChIKeyCOCUSGWUADODOL-ZFJXHIGWSA-N
MW434.52 g/mol
LogP5.32
Rot. Bonds3

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

[(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (PubChem CID 121403655) has the molecular formula C21H29F3O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is [(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
PubChem CID121403655
Molecular FormulaC21H29F3O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name[(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESCOC1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC32)C1
InChIInChI=1S/C21H29F3O4S/c1-19-10-8-14(27-3)12-13(19)4-5-15-16-6-7-18(20(16,2)11-9-17(15)19)28-29(25,26)21(22,23)24/h4,7,14-17H,5-6,8-12H2,1-3H3/t14?,15?,16?,17?,19-,20-/m0/s1
InChIKeyCOCUSGWUADODOL-ZFJXHIGWSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

[(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 177275614
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
[(3S,10R,13S)-10,13-dimethyl-17-(trifluoromethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22869935
17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 3580302
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
(8S,9S,10R,13R,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154102223
(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 167070341
(8S,10aR,12aS)-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 58240606
(3S,8S,9S,10R,13R,14S,16R)-3-methoxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ol
CID 99575390
[(5R,8R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 88584280
[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate
CID 56993881
[(3R,5S,8R,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 25068062

Frequently Asked Questions

What is the IUPAC name of [(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The IUPAC name of [(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (CID 121403655) is [(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The canonical SMILES for [(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is COC1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC32)C1.
What is the InChIKey of [(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The InChIKey is COCUSGWUADODOL-ZFJXHIGWSA-N. The full InChI is InChI=1S/C21H29F3O4S/c1-19-10-8-14(27-3)12-13(19)4-5-15-16-6-7-18(20(16,2)11-9-17(15)19)28-29(25,26)21(22,23)24/h4,7,14-17H,5-6,8-12H2,1-3H3/t14?,15?,16?,17?,19-,20-/m0/s1.
What are the key properties of [(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
[(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate has a molecular weight of 434.52 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is sourced from PubChem (CID 121403655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).