51361440
  -OEChem-05052408212D

 56 59  0     1  0  0  0  0  0999 V2000
    7.5915   -1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    1.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3616    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -2.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    0.2931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8276    0.8045    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6961    0.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9173   -0.7485    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7173   -0.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8219   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -1.3029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6736    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.8525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3477    2.4592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3501    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9151    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    1.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -1.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264   -1.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -1.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    1.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    1.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    1.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    1.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942    3.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    3.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    2.8363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    1.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    1.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -0.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -2.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -2.6987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -1.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018   -1.8381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    2.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    1.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268    2.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -2.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -3.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -3.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 50  1  0  0  0  0
 15  2  1  6  0  0  0
  2 51  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  1  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  6  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAADxSggAICCAAABgCIAoDSCAAAAAAgAAAAAAEAAEgAEBYAAQAAQAAEoAAAAIGI7PzPgAAAAAAAAADAAAYAADAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,2S,5R,8S,9S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,5R,8S,9S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxylic acid methyl ester

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

> <PUBCHEM_IUPAC_NAME>
methyl (1R,2S,5R,8S,9S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,2S,5R,8S,9S,13R)-5,9-dimethyl-14-methylidene-2,8-bis(oxidanyl)-15-oxidanylidene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O5/c1-11-12-5-6-13-20(3)14(9-16(23)21(13,10-12)17(11)24)19(2,18(25)26-4)8-7-15(20)22/h12-16,22-23H,1,5-10H2,2-4H3/t12-,13?,14?,15+,16+,19-,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QRZRYFAMPKMZQR-LPQNVRAQSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
362.20932405

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC(C2(C1CC(C34C2CCC(C3)C(=C)C4=O)O)C)O)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]1(CC[C@@H]([C@@]2(C1C[C@@H]([C@]34C2CC[C@H](C3)C(=C)C4=O)O)C)O)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.20932405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  1  5
13  23  5
16  37  6
15  2  6
6  19  6
7  14  3
8  12  6
9  11  3

$$$$