70624889
  -OEChem-04192414032D

 63 63  0     1  0  0  0  0  0999 V2000
    7.8434   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6913   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5293    0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -0.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222   -2.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9312   -1.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4312   -3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7402   -2.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4312   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632    1.4571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2690   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5293    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5293    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3953    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8372   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3664   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376   -3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956   -4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1520   -2.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569   -3.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852    1.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1866    0.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -2.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632    0.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0662    1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    0.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    0.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072    3.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603    3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872    2.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0662    2.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3172    4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9187    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7053    3.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9322    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0853    4.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    2.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 37  1  0  0  0  0
  9  2  1  6  0  0  0
  2 38  1  0  0  0  0
  3 17  1  0  0  0  0
  3 49  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  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 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70624889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIAiDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAFwAAIEAPIwKAOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,5E)-4-hydroxy-5-methyl-octa-1,5-dienyl]cyclopentyl]hept-5-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,5E)-4-hydroxy-5-methylocta-1,5-dienyl]cyclopentyl]-5-heptenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>)-7-[(1<I>R</I>,2<I>R</I>,3<I>R</I>,5<I>S</I>)-3,5-dihydroxy-2-[(1<I>E</I>,5<I>E</I>)-4-hydroxy-5-methylocta-1,5-dienyl]cyclopentyl]hept-5-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,5E)-4-hydroxy-5-methylocta-1,5-dienyl]cyclopentyl]hept-5-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(1E,5E)-5-methyl-4-oxidanyl-octa-1,5-dienyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,5E)-4-hydroxy-5-methyl-octa-1,5-dienyl]cyclopentyl]hept-5-enoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H36O5/c1-4-10-16(2)19(23)13-9-12-18-17(20(24)15-21(18)25)11-7-5-6-8-14-22(26)27-3/h5,7,9-10,12,17-21,23-25H,4,6,8,11,13-15H2,1-3H3/b7-5-,12-9+,16-10+/t17-,18-,19?,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OJAJPZFKXDYSNF-PWBCENMHSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
380.25627424

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36O5

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=C(C)C(CC=CC1C(CC(C1CC=CCCCC(=O)OC)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C(\C)/C(C/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC)O)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.25627424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
8  1  6
9  2  6
17  3  3
6  11  6
7  12  5

$$$$