138911439
  -OEChem-06252205232D

 78 82  0     1  0  0  0  0  0999 V2000
    9.8785    2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1220    3.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -4.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -2.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5919    1.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8158    1.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7258    1.9176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8078    0.3692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4579    1.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4579    2.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8198    0.0594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7258    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5919    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099   -0.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4784    2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3518    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3518    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018   -0.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2579    2.9384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2579    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3403    4.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639   -1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -3.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -3.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4579    1.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791   -0.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1152    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2977    2.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9904    3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933    3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126   -0.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108   -0.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0513    2.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9265    1.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    1.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7543    0.4911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8857    3.7674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7454    0.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618    2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167    2.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832    1.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -0.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954    2.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4669    1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8687    2.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9602    4.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3331    5.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7203    4.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -0.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -0.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -2.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744   -2.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285   -1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6601    3.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -2.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169   -2.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -1.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -4.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 17  1  0  0  0  0
  2 18  2  0  0  0  0
 25  3  1  1  0  0  0
  3 71  1  0  0  0  0
  4 34  1  0  0  0  0
  4 78  1  0  0  0  0
  5 34  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  6  0  0  0
  8 13  1  0  0  0  0
  8 35  1  1  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  6  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 12 24  1  0  0  0  0
 12 37  1  6  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  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
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
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 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  2  0  0  0  0
 31 74  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138911439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYMAABIAAAGjAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAFBYAAQACUAAFoAAIEYOK6PyPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,6R)-6-[(1R,4S,5S,8R,9R,12R,13S,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methyl-hept-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E,6R)-6-[(1R,4S,5S,8R,9R,12R,13S,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methyl-2-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>,6<I>R</I>)-6-[(1<I>R</I>,4<I>S</I>,5<I>S</I>,8<I>R</I>,9<I>R</I>,12<I>R</I>,13<I>S</I>,16<I>S</I>,17<I>S</I>)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.0<SUP>1,13</SUP>.0<SUP>4,12</SUP>.0<SUP>5,9</SUP>]nonadecan-8-yl]-2-methylhept-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E,6R)-6-[(1R,4S,5S,8R,9R,12R,13S,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methylhept-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,6R)-2-methyl-6-[(1R,4S,5S,8R,9R,12R,13S,16S,17S)-5,9,17-trimethyl-16-oxidanyl-11-oxidanylidene-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]hept-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,6R)-6-[(1R,4S,5S,8R,9R,12R,13S,16S,17S)-16-hydroxy-11-keto-5,9,17-trimethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methyl-hept-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H44O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-23,30H,6-7,9-16H2,1-5H3,(H,32,33)/b18-8+/t17-,19+,20-,21+,22+,23+,26+,27-,28-,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BGEBMNJNYRCNCU-RIPWTOCISA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
472.31887450

> <PUBCHEM_MOLECULAR_FORMULA>
C29H44O5

> <PUBCHEM_MOLECULAR_WEIGHT>
472.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CCC2C13CCC4C2(CO3)C(=O)CC5(C4(CCC5C(C)CCC=C(C)C(=O)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H](CC[C@@H]2[C@]13CC[C@@H]4[C@@]2(CO3)C(=O)C[C@]5([C@]4(CC[C@@H]5[C@H](C)CC/C=C(\C)/C(=O)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.31887450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  1  5
10  36  6
12  37  6
20  27  5
24  29  6
25  3  5
6  18  5
7  22  6
8  35  5
9  23  5

$$$$
