5377538
  -OEChem-04192405332D

 62 68  0     1  0  0  0  0  0999 V2000
    7.3208    1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    0.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -2.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752    2.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791   -1.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -2.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0929    1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    2.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5949    0.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -0.7839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8758   -0.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0983    0.6249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4748    1.4068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8680    0.3929    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0738   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0888    0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283   -1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8970    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3869   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3374    2.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1385    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6315   -0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    1.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657   -2.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352   -1.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    2.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333    2.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    1.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2468   -2.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    2.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725    3.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    3.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    2.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    2.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    2.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505    1.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194    2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    2.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2285    2.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 16  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 33  1  0  0  0  0
  6 39  1  0  0  0  0
  7 28  2  0  0  0  0
  8 30  1  0  0  0  0
  8 61  1  0  0  0  0
  9 36  1  0  0  0  0
  9 62  1  0  0  0  0
 10 35  2  0  0  0  0
 11 39  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 24 30  2  0  0  0  0
 25 33  2  0  0  0  0
 26 34  2  0  0  0  0
 26 37  1  0  0  0  0
 27 32  2  0  0  0  0
 27 38  1  0  0  0  0
 29 36  2  0  0  0  0
 29 39  1  0  0  0  0
 30 32  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
 34 36  1  0  0  0  0
 34 51  1  0  0  0  0
 35 40  1  0  0  0  0
 37 52  1  0  0  0  0
 37 53  1  0  0  0  0
 37 54  1  0  0  0  0
 38 55  1  0  0  0  0
 38 56  1  0  0  0  0
 38 57  1  0  0  0  0
 40 58  1  0  0  0  0
 40 59  1  0  0  0  0
 40 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5377538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMGCBgAAAGDRQAAAGgAACAAAD1SgmAIyDoAABgCIAqDSCAACCAAkIAAAiAEGCMgIJzaCNRqCcUAl4BEIuYfK7vzv4AADAAAYAADAAAYAADAAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1<SUP>1,16</SUP>.1<SUP>4,8</SUP>.0<SUP>2,13</SUP>.0<SUP>12,26</SUP>.0<SUP>20,25</SUP>]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl) acetate

> <PUBCHEM_IUPAC_NAME>
(9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[13-methoxy-11,17-dimethyl-9,19-bis(oxidanyl)-3,7,15,21-tetrakis(oxidanylidene)-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (9,19-dihydroxy-3,7,15,21-tetraketo-13-methoxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WBQDAYWQELBEPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
546.11621151

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
546.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C3=C1C(=O)C4C(C3(COC2=O)C5C4(C6=C7C(=COC(=O)C7=C(C=C6C)O)C5=O)OC)OC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C3=C1C(=O)C4C(C3(COC2=O)C5C4(C6=C7C(=COC(=O)C7=C(C=C6C)O)C5=O)OC)OC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.11621151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
14  1  3
12  18  3
13  21  3
15  20  3
17  22  8
17  24  8
19  23  8
19  26  8
16  2  3
22  27  8
23  25  8
23  29  8
24  30  8
25  33  8
26  34  8
27  32  8
29  36  8
29  39  8
30  32  8
34  36  8
6  33  8
6  39  8

$$$$