
 7alpha-OCOCH2Ph-ginkgolide B

 70 76  0  0  0  0  0  0  0  0999 V2000
    4.6356    0.5594   -0.6979 C   0  0  0  0  0
    5.5043    1.7075   -0.2063 C   0  0  0  0  0
    5.0677    2.2137    1.1479 C   0  0  0  0  0
    4.6873    1.5293    2.0838 O   0  0  0  0  0
    5.2834    3.5624    1.2449 O   0  0  0  0  0
    5.7434    4.0497   -0.0110 C   0  0  0  0  0
    5.4388    2.9760   -1.0537 C   0  0  0  0  0
    6.5074    3.2833   -2.1510 C   0  0  0  0  0
    6.0115    4.4763   -2.9689 C   0  0  0  0  0
    4.9413    4.5241   -3.5571 O   0  0  0  0  0
    6.8597    5.5257   -2.8472 O   0  0  0  0  0
    8.0645    5.0522   -2.2856 C   0  0  0  0  0
    7.7598    3.8127   -1.4190 C   0  0  0  0  0
    7.2761    4.2508   -0.0264 C   0  0  0  0  0
    7.9392    3.5328    0.9876 O   0  0  0  0  0
    8.9220    2.7981   -1.7049 C   0  0  0  0  0
    9.9809    3.7088   -2.5270 C   0  0  0  0  0
    9.0755    4.6359   -3.3548 C   0  0  0  0  0
    8.4920    3.8649   -4.4097 O   0  0  0  0  0
    8.4396    4.4143   -5.6567 C   0  0  0  0  0
    8.7637    5.5620   -5.9272 O   0  0  0  0  0
    7.9913    3.3766   -6.6610 C   0  0  0  0  0
    6.5487    3.5050   -7.0609 C   0  0  0  0  0
    6.1797    4.3208   -8.1381 C   0  0  0  0  0
    4.8391    4.4393   -8.5064 C   0  0  0  0  0
    3.8559    3.7532   -7.7961 C   0  0  0  0  0
    4.2122    2.9453   -6.7186 C   0  0  0  0  0
    5.5527    2.8186   -6.3537 C   0  0  0  0  0
   11.3185    3.2775   -3.2832 C   0  0  0  0  0
   12.4075    2.7861   -2.2991 C   0  0  0  0  0
   11.1854    2.2447   -4.4129 C   0  0  0  0  0
   11.9435    4.5491   -3.9407 C   0  0  0  0  0
    9.6833    1.8101   -0.8211 C   0  0  0  0  0
    9.8935    0.6580   -1.8492 C   0  0  0  0  0
   10.6763   -0.2699   -1.7311 O   0  0  0  0  0
    9.0056    0.8090   -2.9068 O   0  0  0  0  0
    8.0854    1.6864   -2.3389 C   0  0  0  0  0
    6.9555    2.2230   -3.0054 O   0  0  0  0  0
    8.9451    1.2684    0.2597 O   0  0  0  0  0
    4.0775    3.1029   -1.4921 O   0  0  0  0  0
    4.8122   -0.3380   -0.0951 H   0  0  0  0  0
    4.8619    0.3158   -1.7405 H   0  0  0  0  0
    3.5668    0.7869   -0.6156 H   0  0  0  0  0
    6.5193    1.3578   -0.0386 H   0  0  0  0  0
    5.2210    4.9862   -0.2389 H   0  0  0  0  0
    8.5064    5.8519   -1.6776 H   0  0  0  0  0
    7.4897    5.3066    0.1722 H   0  0  0  0  0
    7.4423    3.6471    1.8232 H   0  0  0  0  0
   10.3846    4.3554   -1.7260 H   0  0  0  0  0
    9.5811    5.5311   -3.7268 H   0  0  0  0  0
    8.1808    2.3721   -6.2608 H   0  0  0  0  0
    8.6451    3.4529   -7.5386 H   0  0  0  0  0
    6.9342    4.8701   -8.6975 H   0  0  0  0  0
    4.5608    5.0719   -9.3451 H   0  0  0  0  0
    2.8112    3.8530   -8.0776 H   0  0  0  0  0
    3.4452    2.4191   -6.1565 H   0  0  0  0  0
    5.8110    2.1835   -5.5091 H   0  0  0  0  0
   12.5105    3.4664   -1.4465 H   0  0  0  0  0
   13.3883    2.7325   -2.7878 H   0  0  0  0  0
   12.2169    1.7840   -1.9179 H   0  0  0  0  0
   10.3631    2.4650   -5.0917 H   0  0  0  0  0
   11.0686    1.2255   -4.0484 H   0  0  0  0  0
   12.0964    2.2255   -5.0254 H   0  0  0  0  0
   11.3640    4.8897   -4.8045 H   0  0  0  0  0
   12.9574    4.3547   -4.3116 H   0  0  0  0  0
   12.0153    5.3733   -3.2216 H   0  0  0  0  0
   10.6221    2.2130   -0.4424 H   0  0  0  0  0
    7.5810    1.0482   -1.6098 H   0  0  0  0  0
    9.5293    0.6370    0.7241 H   0  0  0  0  0
    4.0202    3.4001   -2.4263 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 44  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 39  1  0  0  0
 33 67  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 68  1  0  0  0
 39 69  1  0  0  0
 40 70  1  0  0  0
M  END

>  <Chemical Name>
7alpha-OCOCH2Ph-ginkgolide B

>  <PubChem CID>
73755021

>  <Formula>
C28H30O12

>  <Molecular Weight>
558.536000

>  <IUPAC Name>


>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5OC(=O)CC7=CC=CC=C7)C(C)(C)C)C(C(=O)OC6O4)O)O

>  <Isomeric SMILES>
CC1C(=O)O[C@@H]2[C@]1([C@]34C(=O)OC5C3(C2O)C6([C@H](C(=O)OC6O4)O)C([C@@H]5OC(=O)CC7=CC=CC=C7)C(C)(C)C)O

>  <InChI Std. ID>
InChI=1S/C28H30O12/c1-11-20(32)37-19-16(30)26-18-14(36-13(29)10-12-8-6-5-7-9-12)15(24(2,3)4)25(26)17(31)21(33)39-23(25)40-28(26,22(34)38-18)27(11,19)35/h5-9,11,14-19,23,30-31,35H,10H2,1-4H3/t11?,14-,15?,16?,17-,18?,19-,23?,25?,26?,27+,28-/m0/s1

>  <InChI Key>
IYWGNBBAQNQGIC-MAVMKJRYSA-N

