9549759
  -OEChem-05132404392D

 75 79  0     1  0  0  0  0  0999 V2000
    9.0594   -0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073   -2.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092   -0.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261   -1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -0.2248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4739   -0.7248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6079   -0.2248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0770   -0.8919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6079    0.7752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6831   -1.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -1.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.2752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7140    1.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7140   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865   -0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632   -1.9655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5838    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1763   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2800   -3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5224   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3319    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9728   -1.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -0.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    0.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -2.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -2.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    0.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    1.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    1.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -1.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -0.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    0.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2953   -2.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    1.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    2.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7948   -2.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3269   -1.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525   -1.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -1.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    3.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6616   -3.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1295   -3.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9599    3.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    4.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199    3.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9405   -4.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7594   -4.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4459   -3.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6959   -0.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8338    0.4183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9679    0.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 23  2  0  0  0  0
  5 28  1  0  0  0  0
  5 36  1  0  0  0  0
  6 31  2  0  0  0  0
  7 32  2  0  0  0  0
  8 36  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  1  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  1  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 29  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  2  0  0  0  0
 26 58  1  0  0  0  0
 27 33  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 37  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9549759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGgAAAAAAD1SwgAMCCAAABACIAqDSCAIAAAAgAAAICAFAAEgRABYAAQQiAAAFoAAOAYPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(4R,8S,9S,13R)-11-acetoxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxo-ethyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [2-[(4R,8S,9S,13R)-11-acetyloxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(4<I>R</I>,8<I>S</I>,9<I>S</I>,13<I>R</I>)-11-acetyloxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

> <PUBCHEM_IUPAC_NAME>
[2-[(4R,8S,9S,13R)-11-acetyloxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(4R,8S,9S,13R)-11-acetyloxy-9,13-dimethyl-16-oxidanylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxidanylidene-ethyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [2-[(4R,8S,9S,13R)-11-acetoxy-16-keto-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H38O8/c1-6-7-25-36-24-13-21-20-9-8-18-12-19(32)10-11-27(18,4)26(20)22(35-17(3)31)14-28(21,5)29(24,37-25)23(33)15-34-16(2)30/h10-12,20-22,24-26H,6-9,13-15H2,1-5H3/t20?,21?,22?,24-,25?,26?,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LXXJBYQKJRJLNP-BVGPSFMHSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
514.25666817

> <PUBCHEM_MOLECULAR_FORMULA>
C29H38O8

> <PUBCHEM_MOLECULAR_WEIGHT>
514.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)COC(=O)C)C)OC(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@@]5(C4C(C[C@@]3([C@@]2(O1)C(=O)COC(=O)C)C)OC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.25666817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  3
11  19  3
12  23  5
13  17  3
15  43  5
18  25  5
24  27  3
17  3  3
9  20  5

$$$$