5321010
  -OEChem-09272320512D

 54 58  0     1  0  0  0  0  0999 V2000
    4.6343    0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    2.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    2.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343   -0.7323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1683    0.7677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1683   -0.2323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9004   -0.2323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0343    1.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9004    0.7677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2548    0.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8104   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183   -1.7738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6343   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    1.1041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0638    1.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    1.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    2.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365    0.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    1.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -0.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -1.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -0.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -1.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    1.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    0.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320   -2.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -2.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -2.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -1.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -0.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031   -0.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8408   -0.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    0.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598    0.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    2.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    1.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -0.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -2.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    3.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    2.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
 11  2  1  6  0  0  0
  2 49  1  0  0  0  0
 12  3  1  1  0  0  0
  3 50  1  0  0  0  0
 13  4  1  6  0  0  0
  4 51  1  0  0  0  0
 15  5  1  6  0  0  0
  5 52  1  0  0  0  0
  6 19  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 16  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 17  1  0  0  0  0
  9 27  1  1  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  1  0  0  0
 11 12  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 22  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  6  0  0  0
 19 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5321010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAA0aMECBgAAAADQAAAAGgAACAAADxSggAICCAAABgCIAoBSAAAAAAAgAAAAAAEAAEgREBYAAQACQAAF4AAHAIHK7PzPgAAAAAAAAADAAAYAADCAAQAABAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,5<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,11<I>R</I>,15<I>S</I>,18<I>R</I>)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1<SUP>5,8</SUP>.0<SUP>1,11</SUP>.0<SUP>2,8</SUP>]octadecan-7-one

> <PUBCHEM_IUPAC_NAME>
(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,5S,8R,9S,10S,11R,15S,18R)-12,12-dimethyl-6-methylidene-9,10,15,18-tetrakis(oxidanyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SDHTXBWLVGWJFT-XKCURVIJSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
364.18858861

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O6

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.18858861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  28  5
18  36  6
11  2  6
12  3  5
13  4  6
15  5  6
7  16  6
8  19  5
9  27  5

$$$$