[(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C41H57F3O7S — CID 88512451

IUPAC[(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCCOC(=O)C[C@@]12C(OS(=O)(=O)C(F)(F)F)=C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CCC2C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]12C
InChIInChI=1S/C41H57F3O7S/c1-9-49-35(45)25-40-30-18-19-32-37(5,6)33(50-36(46)28-16-11-10-12-17-28)21-22-38(32,7)29(30)20-23-39(40,8)31(27(4)15-13-14-26(2)3)24-34(40)51-52(47,48)41(42,43)44/h10-12,16-17,24,26-27,31-33H,9,13-15,18-23,25H2,1-8H3/t27-,31-,32?,33+,38-,39-,40-/m1/s1
InChIKeyZHFGMROLFOHMOX-LROTYVEDSA-N
MW750.96 g/mol
LogP10.33
Rot. Bonds12

About [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 88512451) has the molecular formula C41H57F3O7S and a molecular weight of 750.96 g/mol. Its IUPAC name is [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID88512451
Molecular FormulaC41H57F3O7S
Molecular Weight750.96 g/mol
Exact Mass750.38
IUPAC Name[(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCCOC(=O)C[C@@]12C(OS(=O)(=O)C(F)(F)F)=C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CCC2C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]12C
InChIInChI=1S/C41H57F3O7S/c1-9-49-35(45)25-40-30-18-19-32-37(5,6)33(50-36(46)28-16-11-10-12-17-28)21-22-38(32,7)29(30)20-23-39(40,8)31(27(4)15-13-14-26(2)3)24-34(40)51-52(47,48)41(42,43)44/h10-12,16-17,24,26-27,31-33H,9,13-15,18-23,25H2,1-8H3/t27-,31-,32?,33+,38-,39-,40-/m1/s1
InChIKeyZHFGMROLFOHMOX-LROTYVEDSA-N
XLogP10.33
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.96
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 88512451) is [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CCOC(=O)C[C@@]12C(OS(=O)(=O)C(F)(F)F)=C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CCC2C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]12C.
What is the InChIKey of [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is ZHFGMROLFOHMOX-LROTYVEDSA-N. The full InChI is InChI=1S/C41H57F3O7S/c1-9-49-35(45)25-40-30-18-19-32-37(5,6)33(50-36(46)28-16-11-10-12-17-28)21-22-38(32,7)29(30)20-23-39(40,8)31(27(4)15-13-14-26(2)3)24-34(40)51-52(47,48)41(42,43)44/h10-12,16-17,24,26-27,31-33H,9,13-15,18-23,25H2,1-8H3/t27-,31-,32?,33+,38-,39-,40-/m1/s1.
What are the key properties of [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 750.96 g/mol, XLogP of 10.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 88512451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).