145709656
  -OEChem-04282423092D

 67 71  0     1  0  0  0  0  0999 V2000
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    4.6194    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2408   -0.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -2.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -3.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -3.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -1.4711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2504    1.1421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1743    0.7594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3266    0.7594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5570   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2504    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5877   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723   -3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712    3.1395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4300    4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219   -3.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229    4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    1.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8384   -2.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704    2.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    2.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    2.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    1.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430    1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2063   -2.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9919    3.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1412   -3.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1613    5.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    5.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    4.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 14  2  1  6  0  0  0
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  3 29  1  0  0  0  0
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 29 51  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
145709656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
940

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAASJAAAAwQAAAAAAYAEgBAAAAGgAAAAAADxSgmAMyDoAABACIAqDSCAICCAAgIAAAiAFGiMgdJzaENR6iOCKl4BUOqQfK7PzPoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (2S)-2-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-methylbutanoic acid [(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]heneicosa-4(21),5(9),10,16,18-pentaen-12-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,12<I>R</I>,13<I>R</I>,14<I>R</I>)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0<SUP>1,16</SUP>.0<SUP>4,21</SUP>.0<SUP>5,9</SUP>]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (2<I>S</I>)-2-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
[(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (2S)-2-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxidanylidene-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (2S)-2-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-methylbutyric acid [(1S,12R,13R,14R)-20-keto-18,19-dimethoxy-13,14-dimethyl-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]heneicosa-4(21),5(9),10,16,18-pentaen-12-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h9-10,13-15,21H,7-8,11-12H2,1-6H3/t13-,14+,15+,21+,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JHTGXHCLRHKLER-ZPNZURAVSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
484.20971797

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32O8

> <PUBCHEM_MOLECULAR_WEIGHT>
484.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)OC1C(C(CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
89.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.20971797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  20  6
11  21  6
12  16  8
12  18  8
16  23  8
18  24  8
14  2  6
23  26  8
24  26  8
30  33  5
9  17  5

$$$$
