[(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

C28H33F3O3 — CID 171348290

IUPAC[(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12CC[C@H](OC(=O)C(F)(F)F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C\c3ccccc3)C[C@@H]12
InChIInChI=1S/C28H33F3O3/c1-26-12-10-20(34-25(33)28(29,30)31)16-19(26)8-9-21-22(26)11-13-27(2)23(21)15-18(24(27)32)14-17-6-4-3-5-7-17/h3-7,14,19-23H,8-13,15-16H2,1-2H3/b18-14-/t19-,20-,21+,22-,23-,26-,27-/m0/s1
InChIKeyWBWXEMJWGYLJBF-KCKDAAEPSA-N
MW474.56 g/mol
LogP6.77
Rot. Bonds2

About [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

[(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (PubChem CID 171348290) has the molecular formula C28H33F3O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
PubChem CID171348290
Molecular FormulaC28H33F3O3
Molecular Weight474.56 g/mol
Exact Mass474.24
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12CC[C@H](OC(=O)C(F)(F)F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C\c3ccccc3)C[C@@H]12
InChIInChI=1S/C28H33F3O3/c1-26-12-10-20(34-25(33)28(29,30)31)16-19(26)8-9-21-22(26)11-13-27(2)23(21)15-18(24(27)32)14-17-6-4-3-5-7-17/h3-7,14,19-23H,8-13,15-16H2,1-2H3/b18-14-/t19-,20-,21+,22-,23-,26-,27-/m0/s1
InChIKeyWBWXEMJWGYLJBF-KCKDAAEPSA-N
XLogP6.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (CID 171348290) is [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is C[C@]12CC[C@H](OC(=O)C(F)(F)F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C\c3ccccc3)C[C@@H]12.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is WBWXEMJWGYLJBF-KCKDAAEPSA-N. The full InChI is InChI=1S/C28H33F3O3/c1-26-12-10-20(34-25(33)28(29,30)31)16-19(26)8-9-21-22(26)11-13-27(2)23(21)15-18(24(27)32)14-17-6-4-3-5-7-17/h3-7,14,19-23H,8-13,15-16H2,1-2H3/b18-14-/t19-,20-,21+,22-,23-,26-,27-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
[(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 474.56 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,16Z)-16-benzylidene-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 171348290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).