Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-[(1-oxo-5,8,11,14,17-eicosapentaenyl)oxy]-, (11I(2),16I+/-)-

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Basic information

CAS: 137098-20-5
Standard SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: FBVXFZWDQOYNML-MCRAZAGNSA-N
Molecular formula: C42H57FO6
Average molar mass: 676.9 g/mol
Monoisotopic mass: 676.4139177

Names & identifiers

Preferred name: Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-[(1-oxo-5,8,11,14,17-eicosapentaenyl)oxy]-, (11I(2),16I+/-)-
IUPAC: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] icosa-5,8,11,14,17-pentaenoate

Names & synonyms

DTXSID801104788137098-20-5Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-[(1-oxo-5,8,11,14,17-eicosapentaenyl)oxy]-, (11I(2),16I+/-)-

Database identifiers

CAS: 137098-20-5
PubChem CID: 165367018
DTXSID: DTXSID801104788

Properties

Computed structural properties

XLogP: 8.5
Topological polar surface area: 101 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 17
Heavy atoms: 49
Formal charge: 0
Complexity: 1,420

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Compound notes

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