
 CI 1020

 63 67  0  0  0  0  0  0  0  0999 V2000
   -1.1417    3.6601    2.8032 C   0  0  0  0  0
   -0.9054    4.7979    1.9829 O   0  0  0  0  0
    0.3518    4.9168    1.4605 C   0  0  0  0  0
    1.2797    3.8875    1.3256 C   0  0  0  0  0
    2.5413    4.1438    0.7733 C   0  0  0  0  0
    2.9015    5.4329    0.3373 C   0  0  0  0  0
    1.9422    6.4528    0.4619 C   0  0  0  0  0
    0.6848    6.1947    1.0142 C   0  0  0  0  0
    4.2790    5.7049   -0.2746 C   0  0  0  0  0
    4.3413    5.5307   -1.7583 C   0  0  0  0  0
    4.5210    6.7229   -2.3539 C   0  0  0  0  0
    4.7002    7.6913   -1.2518 C   0  0  0  0  0
    4.8661    8.8934   -1.3704 O   0  0  0  0  0
    4.6321    7.0606   -0.0556 O   0  0  0  0  0
    4.5852    7.0838   -3.7786 C   0  0  0  0  0
    3.6863    6.5486   -4.7150 C   0  0  0  0  0
    3.8153    6.9122   -6.0411 C   0  0  0  0  0
    4.7572    7.8190   -6.4583 C   0  0  0  0  0
    5.6229    8.4121   -5.5713 C   0  0  0  0  0
    5.5392    8.0310   -4.2249 C   0  0  0  0  0
    4.7073    8.0399   -7.7975 O   0  0  0  0  0
    3.6665    7.1218   -8.1856 C   0  0  0  0  0
    3.0561    6.4436   -7.0677 O   0  0  0  0  0
    4.1560    4.1791   -2.3794 C   0  0  0  0  0
    5.4094    3.3447   -2.5238 C   0  0  0  0  0
    6.1791    3.4046   -3.6901 C   0  0  0  0  0
    7.2818    2.5597   -3.8634 C   0  0  0  0  0
    7.6801    1.6853   -2.8366 C   0  0  0  0  0
    6.9009    1.6026   -1.6677 C   0  0  0  0  0
    5.7890    2.4454   -1.5172 C   0  0  0  0  0
    7.2690    0.6805   -0.7189 O   0  0  0  0  0
    6.2649    0.2579    0.1949 C   0  0  0  0  0
    8.7820    0.9001   -3.0757 O   0  0  0  0  0
    9.7031    0.7948   -1.9953 C   0  0  0  0  0
    7.9344    2.7085   -5.0628 O   0  0  0  0  0
    8.1567    1.4768   -5.7491 C   0  0  0  0  0
    5.2651    4.9091    0.3556 O   0  0  0  0  0
   -2.1227    3.7847    3.2713 H   0  0  0  0  0
   -0.3972    3.5854    3.6034 H   0  0  0  0  0
   -1.1716    2.7442    2.2052 H   0  0  0  0  0
    1.0480    2.8718    1.6295 H   0  0  0  0  0
    3.2425    3.3172    0.6811 H   0  0  0  0  0
    2.1593    7.4708    0.1424 H   0  0  0  0  0
   -0.0372    7.0026    1.1079 H   0  0  0  0  0
    2.8891    5.8722   -4.4346 H   0  0  0  0  0
    6.3499    9.1470   -5.9006 H   0  0  0  0  0
    6.2296    8.4941   -3.5202 H   0  0  0  0  0
    2.8901    7.6748   -8.7252 H   0  0  0  0  0
    4.0961    6.3704   -8.8591 H   0  0  0  0  0
    3.7013    4.2540   -3.3701 H   0  0  0  0  0
    3.4113    3.6019   -1.8187 H   0  0  0  0  0
    5.9090    4.0862   -4.4945 H   0  0  0  0  0
    5.1979    2.4150   -0.6091 H   0  0  0  0  0
    6.0754    1.0291    0.9478 H   0  0  0  0  0
    6.6406   -0.6287    0.7144 H   0  0  0  0  0
    5.3425   -0.0261   -0.3222 H   0  0  0  0  0
    9.4842   -0.0938   -1.3970 H   0  0  0  0  0
    9.7328    1.6951   -1.3703 H   0  0  0  0  0
   10.7019    0.6563   -2.4242 H   0  0  0  0  0
    8.1672    1.6930   -6.8228 H   0  0  0  0  0
    7.3634    0.7427   -5.5671 H   0  0  0  0  0
    9.1362    1.0658   -5.4912 H   0  0  0  0  0
    5.1067    5.0206    1.3076 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 23  1  0  0  0
 17 18  2  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 35  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 53  1  0  0  0
 31 32  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
 33 34  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 35 36  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 37 63  1  0  0  0
M  END

>  <Chemical Name>
CI 1020

>  <PubChem CID>
9870830

>  <Formula>
C28H26O9

>  <Molecular Weight>
506.507000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OC)OC)OC)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OC)OC)OC)O

>  <InChI Std. ID>
InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3

>  <InChI Key>
PWIPORDFWDZCJG-UHFFFAOYSA-N

