146159319
  -OEChem-04282423202D

 91 97  0     1  0  0  0  0  0999 V2000
   10.9513    3.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6094    1.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232    1.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569   -1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7866    3.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3744    4.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1987    4.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687    3.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836   -1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5396    1.4604    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4406    1.0265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3171    2.4354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9406    3.2172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6700    0.8870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3415    1.4604    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.5344   -0.0109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7398   -0.1523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5641    2.4354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9406    3.2172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6783   -0.6042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2165    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5641    3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1962    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4403   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5544    2.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8069   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9443    1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2187    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9763   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8739   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9192    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6595   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7381   -3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640    0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6407   -3.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7193   -4.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953   -5.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978    3.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0243    1.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7246    2.2525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5564    1.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3145    0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    0.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107    3.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2385   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743    3.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0931    4.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2529    0.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1778   -0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0020   -0.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7029    0.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3790    3.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0252    4.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -0.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6310   -1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -2.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3216   -2.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5856    5.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3590   -2.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4304   -2.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7812    0.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5236    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0572    1.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    1.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908    0.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1517   -3.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3544   -3.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804    2.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2789   -4.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4817   -4.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    1.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9440   -5.6404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    2.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041    3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    1.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    3.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    3.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    2.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 12  2  1  6  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 33  1  0  0  0  0
 19  6  1  1  0  0  0
  6 61  1  0  0  0  0
  7 20  1  0  0  0  0
  7 62  1  0  0  0  0
  8 23  1  0  0  0  0
  8 67  1  0  0  0  0
  9 26  2  0  0  0  0
 10 33  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 48  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  1  0  0  0
 15 18  1  0  0  0  0
 15 50  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 16 51  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 29  1  6  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 28  2  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 34  2  3  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 73  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  2  3  0  0  0
 36 74  1  0  0  0  0
 37 40  1  0  0  0  0
 37 75  1  0  0  0  0
 38 41  2  0  0  0  0
 38 76  1  0  0  0  0
 39 42  1  0  0  0  0
 39 77  1  0  0  0  0
 40 43  2  0  0  0  0
 40 78  1  0  0  0  0
 41 43  1  0  0  0  0
 41 79  1  0  0  0  0
 42 44  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 45  1  0  0  0  0
 44 83  1  0  0  0  0
 44 84  1  0  0  0  0
 45 46  1  0  0  0  0
 45 85  1  0  0  0  0
 45 86  1  0  0  0  0
 46 47  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146159319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAEgAAASIAAAA0YIAABogSAACBAAAAGgAACAAADVSgmAIyCIAABgCIAqDSCAICAAAkAAAIiAFACMgZNjaANRiicQAl4AEPqYfK7PzOgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,6S,8R,14S,16S)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(1R,6S,8R,14S,16S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-(1-methylethenyl)-14-nona-1,3-dienyl-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,6<I>S</I>,8<I>R</I>,14<I>S</I>,16<I>S</I>)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.0<SUP>1,11</SUP>.0<SUP>2,6</SUP>.0<SUP>8,10</SUP>.0<SUP>12,16</SUP>]nonadec-3-en-17-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(1R,6S,8R,14S,16S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,6S,8R,14S,16S)-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3-dienyl-6,7-bis(oxidanyl)-5-oxidanylidene-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(1R,6S,8R,14S,16S)-6,7-dihydroxy-16-isopropenyl-5-keto-4,18-dimethyl-8-methylol-14-nona-1,3-dienyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/t23?,25?,26?,28?,29?,30?,32?,33-,34+,35+,36-,37-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CGSGRJNIABXQJQ-ZQLWRUAFSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
648.29344760

> <PUBCHEM_MOLECULAR_FORMULA>
C37H44O10

> <PUBCHEM_MOLECULAR_WEIGHT>
648.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=CC=C[C@]12OC3C4C5[C@](O5)(C([C@]6(C([C@@]4(O1)C(C([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
648.29344760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  3
11  13  3
14  23  5
16  24  3
17  25  3
18  27  5
12  2  6
22  29  6
29  34  1
15  3  3
35  37  8
35  38  8
36  39  1
37  40  8
38  41  8
40  43  8
41  43  8
21  5  3
19  6  5
20  7  3

$$$$
