71219186
  -OEChem-05102405382D

 71 73  0     1  0  0  0  0  0999 V2000
   10.6309    1.6074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617   -0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6200    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6200   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3520    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3520   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6200    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7132    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7550    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8151   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6210    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6822   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1920    1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2148    1.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0776    1.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2116    1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 12  2  1  6  0  0  0
  2 53  1  0  0  0  0
 15  3  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71219186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
813

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABgAAAHgQACAAADxyl1gKiiRIIFgisA6TyTACC8KBhCjgAiBUQIBgIFBagIQACUAAF4AAIoAeI7uTvAAAAAAAAAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-6-[(E)-2-(2-methoxythiazol-4-yl)-1-methyl-vinyl]-1,9,15-trimethyl-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-6-[(E)-1-(2-methoxy-4-thiazolyl)prop-1-en-2-yl]-1,9,15-trimethyl-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,6<I>S</I>,8<I>Z</I>,13<I>R</I>,14<I>S</I>,15<I>R</I>)-2,14-dihydroxy-6-[(<I>E</I>)-1-(2-methoxy-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,9,15-trimethyl-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

> <PUBCHEM_IUPAC_NAME>
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-6-[(E)-1-(2-methoxy-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,9,15-trimethyl-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,6S,8Z,13R,14S,15R)-6-[(E)-1-(2-methoxy-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,9,15-trimethyl-2,14-bis(oxidanyl)-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-6-[(E)-2-(2-methoxythiazol-4-yl)-1-methyl-vinyl]-1,9,15-trimethyl-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H37NO6S/c1-15-7-6-8-18-13-26(4,24(31)17(3)23(18)30)21(28)12-22(29)33-20(10-9-15)16(2)11-19-14-34-25(27-19)32-5/h9,11,14,17-18,20-21,23,28,30H,6-8,10,12-13H2,1-5H3/b15-9-,16-11+/t17-,18-,20+,21+,23-,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOUUQEJMOSMWNL-DNEARMEBSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
491.23415907

> <PUBCHEM_MOLECULAR_FORMULA>
C26H37NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
491.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C2CCCC(=CCC(OC(=O)CC(C(C2)(C1=O)C)O)C(=CC3=CSC(=N3)OC)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@@H]2CCC/C(=C\C[C@H](OC(=O)C[C@@H]([C@@](C2)(C1=O)C)O)/C(=C/C3=CSC(=N3)OC)/C)/C)O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.23415907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
1  32  8
1  33  8
10  35  6
13  18  5
12  2  6
24  28  5
15  3  6
31  32  8
8  31  8
8  33  8
9  17  6

$$$$