Stereochemical elucidation of the 1,4 polyketide amphidinoketide I
L. M. Walsh and J. M. Goodman Chem. Comm. 2003, 2616-2617.
DOI: 10.1039/b309104j

Canonical SMILES CC(CCCC=C)CC(=O)C(C)CC(=O)C(C)CC(=O)CCC(=O)C=C(C)C

InChI
InChI=1/C24H38O4/c1-7-8-9-10-18(4)14-23(27)20(6)16-24(28)19(5)15-22(26)12-11-21(25)13-17(2)3/h7,13,18-20H,1,8-12,14-16H2,2-6H3/t18-,19+,20+/m0/s1
AuxInfo=1/0/N:1,20,28,21,25,23,2,3,4,5,16,15,18,7,13,10,19,6,12,9,17,14,8,11,27,26,22,24/E:(2,3)/it:im/rA:28nCCCCCCCCCCCCCCCCCCCCCOCOCOOC/rB:d1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d18;s19;N6;d8;P9;d11;N12;d14;d17;s19;/rC:6.7714,.2057,0;6.0587,-.2057,0;5.3459,.2057,0;4.6331,-.2057,0;3.9203,.2057,0;3.2075,-.2057,0;2.4947,.2057,0;1.782,-.2057,0;1.0692,.2057,0;.3564,-.2057,0;-.3564,.2057,0;-1.0692,-.2057,0;-1.782,.2057,0;-2.4947,-.2057,0;-3.2075,.2057,0;-3.9203,-.2057,0;-4.6331,.2057,0;-5.3459,-.2057,0;-6.0587,.2057,0;-6.7714,-.2057,0;3.2075,-1.0307,0;1.782,-1.0307,0;1.0692,1.0307,0;-.3564,1.0307,0;-1.0692,-1.0307,0;-2.4947,-1.0307,0;-4.6331,1.0307,0;-6.0587,1.0307,0;

MInChI v0.9
MInChIxe1 C24H38O4 c1xh7xh8xh9x h10xh18xl4xr 14xh23xl27xr 20xl6xr16xh2 4xl28xr19xl5 xr15xh22xl26 xr12xh11xh21 xl25xr13xh17 xl2xr3xsh7xc 13xc18xh20Hx c1xc8xh12xc1 4xh16H2xc2xh 6H3xst18xhxc 19xpxc20xpxs m0xss1

Structure files