73604004
  -OEChem-05142410472D

 58 61  0     1  0  0  0  0  0999 V2000
    8.5915   -0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    2.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165    2.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -1.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    0.7239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6960    0.7396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8275    1.2353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9172   -0.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9846   -0.8721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7173   -0.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8219   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9904    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    2.8900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6736    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6251    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9032    2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    1.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248   -1.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264   -0.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -1.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252   -1.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963    1.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5941    3.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317   -0.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    0.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    1.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    3.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -2.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767   -1.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -2.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8069   -2.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -1.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017   -1.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    3.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1268    2.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -2.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -3.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 52  1  0  0  0  0
 14  2  1  6  0  0  0
  2 53  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 17  1  0  0  0  0
  9 29  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  1  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  6  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 37  1  1  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  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 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73604004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAADxSggAICCAAABgCIAoDSCAAAAAAgAAAAAAEAAEgAEBYAAQACQAAF4AAAAIGL6vyvgAAAAAAAAADAAAYAADAAAQAABAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2R,4S,5S,9R,10S,13R,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylene-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,2R,4S,5S,9R,10S,13R,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylene-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>R</I>,4<I>S</I>,5<I>S</I>,9<I>R</I>,10<I>S</I>,13<I>R</I>,16<I>R</I>)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-11,15-dioxo-5-tetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecanyl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,2R,4S,5S,9R,10S,13R,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2R,4S,5S,9R,10S,13R,16R)-5,9-dimethyl-14-methylidene-2,16-bis(oxidanyl)-11,15-bis(oxidanylidene)-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,2R,4S,5S,9R,10S,13R,16R)-2,16-dihydroxy-11,15-diketo-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O6/c1-11-13-8-14(24)17-21(4)7-5-6-20(3,10-28-12(2)23)15(21)9-16(25)22(17,18(11)26)19(13)27/h13,15-17,19,25,27H,1,5-10H2,2-4H3/t13-,15-,16-,17+,19-,20-,21-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBSKAPJFXJMMFM-VVWSPJNSSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
390.20423867

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1(CCCC2(C1CC(C34C2C(=O)CC(C3O)C(=C)C4=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)C[C@@H]([C@H]3O)C(=C)C4=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.20423867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
12  1  6
10  30  5
11  25  6
16  37  5
14  2  6
7  21  6
8  19  5
9  29  5

$$$$