442009
  -OEChem-04192423072D

 50 53  0     1  0  0  0  0  0999 V2000
    5.9981    0.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3981   -0.7274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1741   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5320   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002    0.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -2.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957   -2.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -2.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774   -2.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1812   -1.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7940   -0.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669   -0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045   -0.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236    0.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    1.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -2.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 21  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  6  0  0  0
  6  9  1  1  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  1  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  2  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  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 42  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0aMECAAAAAADRAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAgIAAAiAEEiIgJJjKCNRqCcAEkwBEJuAfK7PzP4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,8S,10S)-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,8<I>S</I>,10<I>S</I>)-3,4-dihydroxy-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-trien-15-one

> <PUBCHEM_IUPAC_NAME>
(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,8S,10S)-11,11-dimethyl-3,4-bis(oxidanyl)-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,8S,10S)-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUSYGBPHQBWGAD-PJSUUKDQSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
330.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  32  5
12  14  8
12  18  8
14  19  8
18  21  8
19  20  8
20  21  8
5  25  6
6  9  5

$$$$