11-[(7R,8R,9S,13S,14S,17S)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-[2-(perfluorobutyl)ethyl]undecanoic acid

HCID 53323831

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Basic information

Standard SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: NCHSQKZEKYDOFD-JARZQHDPSA-N
Molecular formula: C35H47F9O4
Average molar mass: 702.7 g/mol
Monoisotopic mass: 702.33306343

Names & identifiers

Preferred name: 11-[(7R,8R,9S,13S,14S,17S)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-[2-(perfluorobutyl)ethyl]undecanoic acid
IUPAC: 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid

Names & synonyms

SCHEMBL5349837CHEMBL1627806DTXSID10134813111-[(7R,8R,9S,13S,14S,17S)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-[2-(perfluorobutyl)ethyl]undecanoic acid

Database identifiers

PubChem CID: 53323831
DTXSID: DTXSID101348131
ChEMBL: CHEMBL1627806

Properties

Computed structural properties

XLogP: 11.8
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 13
Rotatable bonds: 16
Heavy atoms: 48
Formal charge: 0
Complexity: 1,070

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