156707
  -OEChem-04232403212D

 56 60  0     1  0  0  0  0  0999 V2000
    5.1350   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009    2.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    2.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -4.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0598   -1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -1.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805   -2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -3.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    4.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360   -3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    4.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5126    4.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -2.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -2.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783    1.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    4.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    4.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247    5.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    5.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    3.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293    4.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    4.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    3.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -4.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  9  3  1  1  0  0  0
  3 37  1  0  0  0  0
  4 12  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  1  0  0  0  0
  6 49  1  0  0  0  0
  7 25  1  0  0  0  0
  7 56  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  2  0  0  0  0
 16 35  1  0  0  0  0
 17 26  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 19 25  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156707

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
845

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIEAAAAAAEiRQAAAGgAACAAADESAmAAyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdJzaGNR6CeWCl4BUPuQfI7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]heneicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,11<I>S</I>)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.0<SUP>3,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one

> <PUBCHEM_IUPAC_NAME>
(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,11S)-18,18-dimethyl-3-(3-methylbut-2-enyl)-7,11,14-tris(oxidanyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]heneicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24O7/c1-13(2)7-10-24-16-6-5-14(26)11-18(16)32-25(24,29)22(28)20-19(31-24)12-17-15(21(20)27)8-9-23(3,4)30-17/h5-9,11-12,26-27,29H,10H2,1-4H3/t24-,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WDKDKBZGSVJWSD-JWQCQUIFSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
436.15220310

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24O7

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.15220310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  13  8
10  16  8
13  19  8
14  15  8
14  18  8
15  20  8
16  23  8
18  21  8
19  25  8
20  22  8
21  22  8
23  25  8
9  3  5
8  11  5

$$$$
