[(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate

C24H23F9O6S — CID 86732091

IUPAC[(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CCc3cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]21
InChIInChI=1S/C24H23F9O6S/c1-11(34)38-17-10-20(2)16(7-8-18(20)35)15-5-3-12-9-13(4-6-14(12)19(15)17)39-40(36,37)24(32,33)22(27,28)21(25,26)23(29,30)31/h4,6,9,15-17,19H,3,5,7-8,10H2,1-2H3/t15-,16-,17+,19+,20-/m0/s1
InChIKeyQLDBUQNVMMDFPV-OIGVQNGMSA-N
MW610.49 g/mol
LogP5.79
Rot. Bonds6

About [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate

[(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 86732091) has the molecular formula C24H23F9O6S and a molecular weight of 610.49 g/mol. Its IUPAC name is [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
PubChem CID86732091
Molecular FormulaC24H23F9O6S
Molecular Weight610.49 g/mol
Exact Mass610.11
IUPAC Name[(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CCc3cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]21
InChIInChI=1S/C24H23F9O6S/c1-11(34)38-17-10-20(2)16(7-8-18(20)35)15-5-3-12-9-13(4-6-14(12)19(15)17)39-40(36,37)24(32,33)22(27,28)21(25,26)23(29,30)31/h4,6,9,15-17,19H,3,5,7-8,10H2,1-2H3/t15-,16-,17+,19+,20-/m0/s1
InChIKeyQLDBUQNVMMDFPV-OIGVQNGMSA-N
XLogP5.79
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.49
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate (CID 86732091) is [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CCc3cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]21.
What is the InChIKey of [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is QLDBUQNVMMDFPV-OIGVQNGMSA-N. The full InChI is InChI=1S/C24H23F9O6S/c1-11(34)38-17-10-20(2)16(7-8-18(20)35)15-5-3-12-9-13(4-6-14(12)19(15)17)39-40(36,37)24(32,33)22(27,28)21(25,26)23(29,30)31/h4,6,9,15-17,19H,3,5,7-8,10H2,1-2H3/t15-,16-,17+,19+,20-/m0/s1.
What are the key properties of [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
[(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 610.49 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,11R,13S,14S)-13-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 86732091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).