174362
  -OEChem-04282423472D

 77 82  0     1  0  0  0  0  0999 V2000
    2.6973    0.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0824   -2.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    2.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416   -0.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1701   -0.4157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0411   -0.2921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0644   -0.7719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3172    0.5057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1463    1.0649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1519   -1.8986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0894    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    1.3714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8706    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2060   -2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0248   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    2.3373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5538   -1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1819   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7620   -3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7402    0.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    1.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9389    0.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
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  9 35  1  6  0  0  0
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 24 57  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
174362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAASAAAAAwYMGCBIAAAADAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEgAAIAAOKyPCPgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,5<I>S</I>,6<I>R</I>,9<I>R</I>,14<I>R</I>,15<I>R</I>,19<I>S</I>,21<I>R</I>)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.0<SUP>2,19</SUP>.0<SUP>5,18</SUP>.0<SUP>6,15</SUP>.0<SUP>9,14</SUP>]tetracos-17-ene-11,22-dione

> <PUBCHEM_IUPAC_NAME>
(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-21,23H,9-17H2,1-7H3/t19-,20-,21+,23+,26+,27+,28-,29+,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SNNNDALPPUPEKW-RSWVLDSRSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
452.32904526

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
452.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.32904526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  36  5
17  47  5
21  33  6
4  22  6
5  24  5
6  34  5
7  26  6
8  27  6
9  35  6

$$$$
