122178793
  -OEChem-03302209592D

 52 55  0     1  0  0  0  0  0999 V2000
    5.9981    1.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641    0.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1741   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1821   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -1.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5320    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002    0.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    2.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957   -1.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -1.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110    0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    0.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413   -1.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1812   -0.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7940   -0.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669    0.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045    0.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678    1.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236    1.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    2.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.9503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
 14  2  1  6  0  0  0
  2 43  1  0  0  0  0
  3 18  1  0  0  0  0
  3 45  1  0  0  0  0
  4 21  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  6  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  1  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  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
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122178793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0aMECAAAAAADRAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACAAAgIAAAiAAEiIgJNiKCMRqCcAEkwBEJuAfA4PwP4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,8S,10S,13S)-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4,13-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,8S,10S,13S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4,13-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,8<I>S</I>,10<I>S</I>,13<I>S</I>)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]hexadeca-2,4,6-triene-3,4,13-triol

> <PUBCHEM_IUPAC_NAME>
(1R,8S,10S,13S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4,13-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,8S,10S,13S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4,13-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,8S,10S,13S)-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4,13-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O4/c1-10(2)12-5-13-14-6-15-19(3,4)7-11(21)8-20(15,9-24-14)16(13)18(23)17(12)22/h5,10-11,14-15,21-23H,6-9H2,1-4H3/t11-,14-,15-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRVFRLOLTQRXBW-MRQYSOIQSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
332.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CC(CC4(C)C)O)CO3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(C[C@H](CC4(C)C)O)CO3)O)O

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  30  5
13  15  8
13  18  8
15  19  8
18  21  8
19  20  8
14  2  6
20  21  8
5  9  5
6  25  6

$$$$
