[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

C20H23F3O2 — CID 91751488

IUPAC[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(OC(=O)C(F)(F)F)ccc3[C@H]1CC2
InChIInChI=1S/C20H23F3O2/c1-19-9-2-3-17(19)16-6-4-12-11-13(25-18(24)20(21,22)23)5-7-14(12)15(16)8-10-19/h5,7,11,15-17H,2-4,6,8-10H2,1H3/t15-,16-,17+,19+/m1/s1
InChIKeyQCQBIIWTQYCSMP-VXNCWWDNSA-N
MW352.40 g/mol
LogP5.40
Rot. Bonds1

About [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (PubChem CID 91751488) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
PubChem CID91751488
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(OC(=O)C(F)(F)F)ccc3[C@H]1CC2
InChIInChI=1S/C20H23F3O2/c1-19-9-2-3-17(19)16-6-4-12-11-13(25-18(24)20(21,22)23)5-7-14(12)15(16)8-10-19/h5,7,11,15-17H,2-4,6,8-10H2,1H3/t15-,16-,17+,19+/m1/s1
InChIKeyQCQBIIWTQYCSMP-VXNCWWDNSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 70547764
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
O-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]] N,N-dimethylcarbamothioate
CID 88611761
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
[(8R,9S,13S,14S)-13-methyl-17-oxo-3-(2,2,2-trifluoroacetyl)oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate
CID 22296069
trimethyl-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]silane
CID 22296261
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
CID 54057772
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 635289
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
(8S,9S,13S,14S)-2-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 54530178

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (CID 91751488) is [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(OC(=O)C(F)(F)F)ccc3[C@H]1CC2.
What is the InChIKey of [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is QCQBIIWTQYCSMP-VXNCWWDNSA-N. The full InChI is InChI=1S/C20H23F3O2/c1-19-9-2-3-17(19)16-6-4-12-11-13(25-18(24)20(21,22)23)5-7-14(12)15(16)8-10-19/h5,7,11,15-17H,2-4,6,8-10H2,1H3/t15-,16-,17+,19+/m1/s1.
What are the key properties of [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 352.40 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91751488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).