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Substance Name: Cresophene
RN: 60311-07-1
InChIKey: LGTPPGAOCUNCRK-IFAKRCIJSA-N

Molecular Formulas

  • C22-H29-F-O5.C13-H5-Cl6-O2.C6-H5-Cl-O
  • C22-H29-F-O5.C13-H6-Cl6-O2.C10-H14-O.C6-H5-Cl-O

Molecular Weight

  • 1078.15
 
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Names and Synonyms

Results Name

  • Cresophene

Synonym

  • Cresophene

Systematic Name

  • Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11beta,16alpha)-, mixt. with 4-chlorophenol, 2,2'-methylenebis(3,4,6-trichlorophenol) and 5-methyl-2-(1-methylethyl)phenol

Registry Numbers

CAS Registry Number

  • 60311-07-1

System Generated Number

  • 0060311071

Molecular Formulas

Molecular Formulas

  • C22-H29-F-O5.C13-H5-Cl6-O2.C6-H5-Cl-O
  • C22-H29-F-O5.C13-H6-Cl6-O2.C10-H14-O.C6-H5-Cl-O

Molecular Formula Fragments

  • C10-H14-O
  • C13-H5-Cl6-O2
  • C13-H6-Cl6-O2
  • C22-H29-F-O5
  • C6-H5-Cl-O
  • COMPONENT

Structure Descriptors

InChI

1S/C22H29FO5.C13H6Cl6O2.C10H14O.C6H5ClO/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21;1-7(2)9-5-4-8(3)6-10(9)11;7-5-1-3-6(8)4-2-5/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;2-3,20-21H,1H2;4-7,11H,1-3H3;1-4,8H/t12-,15+,16+,17+,19+,20+,21?,22+;;;/m1.../s1

InChIKey

LGTPPGAOCUNCRK-IFAKRCIJSA-N

Smiles

C1(C=C[C@@]2([C@@]3([C@H](C[C@@]4([C@]([C@@H](C[C@@H]4[C@@H]3CCC2=C1)C)(C(CO)=O)O)C)O)F)C)=O.c1(c(ccc(c1)C)C(C)C)O.c1(ccc(cc1)O)Cl.c1(c(c(cc(c1O)Cl)Cl)Cl)Cc1c(c(cc(c1O)Cl)Cl)Cl