54611221
  -OEChem-05042421012D

 52 53  0     1  0  0  0  0  0999 V2000
    4.3723   -2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    0.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -3.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    0.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -0.5896    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7155    0.4104    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5816   -1.0896    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5816    0.9104    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9785   -1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136    0.9104    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3136    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -0.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    1.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804    1.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    0.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    1.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256    2.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    3.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    2.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    1.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    1.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    1.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236    1.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -1.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2015   -0.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -0.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915   -2.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -1.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 36  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 14  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54611221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAFwAALMYPK7CzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6Z,10E)-4,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-methyl-2-butenoic acid [(6Z,10E)-4,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(6<I>Z</I>,10<I>E</I>)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3<I>a</I>,4,5,8,9,11<I>a</I>-hexahydrocyclodeca[b]furan-5-yl] (<I>Z</I>)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(6Z,10E)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6Z,10E)-6,10-dimethyl-3-methylidene-4,9-bis(oxidanyl)-2-oxidanylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-methylbut-2-enoic acid [(6Z,10E)-4,9-dihydroxy-2-keto-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O6/c1-6-10(2)19(23)26-18-11(3)7-8-14(21)12(4)9-15-16(17(18)22)13(5)20(24)25-15/h6-7,9,14-18,21-22H,5,8H2,1-4H3/b10-6-,11-7-,12-9+

> <PUBCHEM_IUPAC_INCHIKEY>
ILHXFEFUBORMRT-RPOBYCKMSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
362.17293854

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O6

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C)C(=O)OC1C(C2C(C=C(C(CC=C1C)O)C)OC(=O)C2=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(/C)\C(=O)OC/1C(C2C(/C=C(/C(C/C=C1/C)O)\C)OC(=O)C2=C)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.17293854

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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  2  3
10  3  3
16  4  3
7  11  3
9  12  3

$$$$