[(8R,9S,13S,14S)-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

C22H21F7O3 — CID 22296994

IUPAC[(8R,9S,13S,14S)-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
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,19+/m1/s1
InChIKeyVPKYJRGMBQKKDH-JEWRLFTDSA-N
MW466.39 g/mol
LogP5.85
Rot. Bonds3

About [(8R,9S,13S,14S)-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

[(8R,9S,13S,14S)-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 (PubChem CID 22296994) has the molecular formula C22H21F7O3 and a molecular weight of 466.39 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-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.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-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
PubChem CID22296994
Molecular FormulaC22H21F7O3
Molecular Weight466.39 g/mol
Exact Mass466.14
IUPAC Name[(8R,9S,13S,14S)-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
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,19+/m1/s1
InChIKeyVPKYJRGMBQKKDH-JEWRLFTDSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-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?
The IUPAC name of [(8R,9S,13S,14S)-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 22296994) is [(8R,9S,13S,14S)-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.
What is the SMILES notation for [(8R,9S,13S,14S)-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?
The canonical SMILES for [(8R,9S,13S,14S)-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 is C[C@]12CC[C@@H]3c4ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of [(8R,9S,13S,14S)-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?
The InChIKey is VPKYJRGMBQKKDH-JEWRLFTDSA-N. The full InChI is InChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,19+/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-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?
[(8R,9S,13S,14S)-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 has a molecular weight of 466.39 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-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 is sourced from PubChem (CID 22296994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).