51361444
  -OEChem-04252409022D

 58 61  0     1  0  0  0  0  0999 V2000
    7.4044   -1.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745   -0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -3.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    1.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    0.1282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6405    0.6396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5090    0.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7302   -0.9134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5302   -0.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6349   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8034    0.6877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4865    1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    2.2943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1630    2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -1.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -1.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -1.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -1.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    1.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    1.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    2.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071    3.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    2.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    2.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    1.2793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    0.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -0.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    0.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    0.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -2.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -2.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -2.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -2.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    1.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397    2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    3.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    3.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    3.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 52  1  0  0  0  0
 15  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  1  0  0  0  0
  5 25  2  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  1  0  0  0
  9 11  1  0  0  0  0
  9 13  1  6  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  1  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 14 25  1  0  0  0  0
 15 22  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  6  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
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 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361444

> <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>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAADxSggAICCAAABgCIAoDSCAAAAAAgAAAAAAEAAEgAEBYAAQACQAAEoAAAAIGI7PzPgAAAAAAAAADAAAYAADAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetoxy-2-hydroxy-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,4<I>S</I>,5<I>R</I>,8<I>S</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>)-8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-5,9-dimethyl-14-methylidene-2-oxidanyl-15-oxidanylidene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetoxy-2-hydroxy-15-keto-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZTVNRCQJNOFPGA-MQAARBLVSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
390.20423867

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCC(C2C1(C3CCC4CC3(C(C2)O)C(=O)C4=C)C)(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1CC[C@@]([C@@H]2[C@@]1([C@@H]3CC[C@@H]4C[C@@]3([C@H](C2)O)C(=O)C4=C)C)(C)C(=O)O

> <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>
11  1  5
10  30  5
14  24  5
17  39  6
15  2  6
7  20  6
8  29  5
9  13  6

$$$$