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Gildess Fe 1/20
CAS Number: 51810-86-7
IUPAC name: (E)-but-2-enedioate;(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;iron(2+)
Molecular formula: C46H54FeO9
Molecular weight: 806.8
InChI: InChI=1S/C22H28O3.C20H24O2.C4H4O4.Fe/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;5-3(6)1-2-4(7)8;/h1,13,17-20H,5-12H2,2-3H3;1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3;1-2H,(H,5,6)(H,7,8);/q;;;+2/p-2/b;;2-1+;/t17-,18+,19+,20-,21-,22-;16-,17-,18+,19+,20+;;/m01../s1
InChIKey: ONFIFIBXYBZHGR-AQDTXGDVSA-L
SMILES: -
EINECS: CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O.C(=C/C(=O)[O-])\C(=O)[O-].[Fe+2]
