159588
  -OEChem-04232403052D

 52 57  0     1  0  0  0  0  0999 V2000
    4.4093   -2.7609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2865    2.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    1.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -0.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4214    0.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1534    0.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3034   -1.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4214    1.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5114   -0.1985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1534    1.3083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2874    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -1.7610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5033   -1.2401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0474   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.9644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    2.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469    2.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    2.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410   -0.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -1.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -1.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   -0.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5643    0.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    0.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6405    2.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -3.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -3.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -2.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  8  2  1  1  0  0  0
  2 11  1  0  0  0  0
  9  3  1  1  0  0  0
  3 12  1  0  0  0  0
 13  4  1  1  0  0  0
  4 43  1  0  0  0  0
 17  5  1  6  0  0  0
  5 44  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  1  0  0  0
 11 16  1  0  0  0  0
 11 28  1  6  0  0  0
 12 15  1  0  0  0  0
 12 29  1  6  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  6  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
810

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAEiQAAQAAAAAwYIAABIkAAEjAAAAAGgIACAAAD1eggEICCAAABgCIAgDQCAAAAAAgAAAACAEAA0gBFBIBIAACUAAFgAALIQPI6PyPgAAAAAAAAADKQAZSADKQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,4R,5R,6R,7R,8S,10S,12S)-5-chloro-6,7-dihydroxy-6-isopropyl-1-methyl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,4R,5R,6R,7R,8S,10S,12S)-5-chloro-6,7-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>,7<I>R</I>,8<I>S</I>,10<I>S</I>,12<I>S</I>)-5-chloro-6,7-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.0<SUP>2,4</SUP>.0<SUP>2,8</SUP>.0<SUP>8,10</SUP>.0<SUP>13,17</SUP>]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_NAME>
(1S,2S,4R,5R,6R,7R,8S,10S,12S)-5-chloro-6,7-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,4R,5R,6R,7R,8S,10S,12S)-5-chloranyl-1-methyl-6,7-bis(oxidanyl)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,4R,5R,6R,7R,8S,10S,12S)-5-chloro-6,7-dihydroxy-6-isopropyl-1-methyl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25ClO6/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OIMACDABKWJVSQ-LZVGCMTRSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
396.1339662

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25ClO6

> <PUBCHEM_MOLECULAR_WEIGHT>
396.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1(C(C2C3(O2)C4(CCC5=C(C4CC6C3(C1O)O6)COC5=O)C)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@]1([C@@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)Cl)O

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.1339662

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  1  5
10  19  5
11  28  6
12  29  6
14  31  6
8  2  5
9  3  5
13  4  5
17  5  6

$$$$
