CDK     1030232200

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.5724   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -1.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0014   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5652   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  1  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  2  0  0  0  0 
  9 16  1  0  0  0  0 
 12 17  2  0  0  0  0 
 12 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:207483

> <NAME>
Acremolide D

> <STAR>
2

> <IUPAC_NAME>
(3R,12S)-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

> <FORMULA>
C24H42N2O6

> <MASS>
454.608

> <MONOISOTOPIC_MASS>
454.30429

> <CHARGE>
0

> <SMILES>
O=C1N2[C@H](C(=O)OC(C(CCCCC(O)C)C)CC(C(C(N[C@@H]1C(C)C)=O)C)O)CCC2

> <INCHI>
InChI=1S/C24H42N2O6/c1-14(2)21-23(30)26-12-8-11-18(26)24(31)32-20(13-19(28)17(5)22(29)25-21)15(3)9-6-7-10-16(4)27/h14-21,27-28H,6-13H2,1-5H3,(H,25,29)/t15?,16?,17?,18-,19?,20?,21+/m0/s1

> <INCHIKEY>
JKARYSQDCYPQGG-AGASRBRESA-N

$$$$