Ketcher 01312414252D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:229515

> <NAME>
(Z)-Guggulsterone

> <STAR>
2

> <IUPAC_NAME>
(1Z,3aS,3bR,9aR,9bS,11aS)-1-ethylidene-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-2,7-dione

> <FORMULA>
C21H28O2

> <MASS>
312.453

> <MONOISOTOPIC_MASS>
312.20893

> <CHARGE>
0

> <SMILES>
O=C\1C[C@]2([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC[C@@]2(/C1=C/C)C)[H])[H])[H]

> <INCHI>
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1

> <INCHIKEY>
WDXRGPWQVHZTQJ-OSJVMJFVSA-N

$$$$