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

C22H21F9O4S — CID 58665727

IUPAC[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[C@]12CCC3c4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4CCC3C1CCC2=O
InChIInChI=1S/C22H21F9O4S/c1-18-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(18)6-7-17(18)32)35-36(33,34)22(30,31)20(25,26)19(23,24)21(27,28)29/h3,5,10,14-16H,2,4,6-9H2,1H3/t14?,15?,16?,18-/m0/s1
InChIKeyIULIORVYRGYRAS-GUZDXLFXSA-N
MW552.46 g/mol
LogP6.25
Rot. Bonds5

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

[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 58665727) has the molecular formula C22H21F9O4S and a molecular weight of 552.46 g/mol. Its IUPAC name is [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID58665727
Molecular FormulaC22H21F9O4S
Molecular Weight552.46 g/mol
Exact Mass552.10
IUPAC Name[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[C@]12CCC3c4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4CCC3C1CCC2=O
InChIInChI=1S/C22H21F9O4S/c1-18-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(18)6-7-17(18)32)35-36(33,34)22(30,31)20(25,26)19(23,24)21(27,28)29/h3,5,10,14-16H,2,4,6-9H2,1H3/t14?,15?,16?,18-/m0/s1
InChIKeyIULIORVYRGYRAS-GUZDXLFXSA-N
XLogP6.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.46
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 58665727) is [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C[C@]12CCC3c4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4CCC3C1CCC2=O.
What is the InChIKey of [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IULIORVYRGYRAS-GUZDXLFXSA-N. The full InChI is InChI=1S/C22H21F9O4S/c1-18-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(18)6-7-17(18)32)35-36(33,34)22(30,31)20(25,26)19(23,24)21(27,28)29/h3,5,10,14-16H,2,4,6-9H2,1H3/t14?,15?,16?,18-/m0/s1.
What are the key properties of [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 552.46 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 58665727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).