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Substance Name: Acnistin E
RN: 76994-39-3
InChIKey: FKQUQCYOBZEPTK-LOBFLEJSSA-N

Molecular Formula

  • C28-H38-O7

Molecular Weight

  • 486.601
 
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Names and Synonyms

Name of Substance

  • Acnistin E

Synonym

  • NSC 324043

Systematic Name

  • Androst-2-en-1-one, 5,6-epoxy-4,17-dihydroxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxobicyclo(3.2.1)oct-7-yl)-, (4beta,5beta,6,beta,17beta,17(1R,4R,5R,7S))-

Registry Numbers

CAS Registry Number

  • 76994-39-3

System Generated Number

  • 0076994393

Structure Descriptors

InChI

1S/C28H38O7/c1-23-12-17(18(13-23)34-22(31)26(23,4)32)27(33)10-8-15-14-11-21-28(35-21)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30,32-33H,7-13H2,1-4H3/t14-,15-,16-,17?,18-,20-,21+,23-,24-,25-,26-,27+,28+/m0/s1

InChIKey

FKQUQCYOBZEPTK-LOBFLEJSSA-N

Smiles

O1[C@@]23[C@@]([C@H]4CC[C@@]5([C@H]([C@@H]4C[C@@H]12)CC[C@@]5([C@@H]1[C@H]2OC(=O)[C@@]([C@@](C1)(C)C2)(O)C)O)C)(C(=O)C=C[C@@H]3O)C