71219134
  -OEChem-05042403412D

 79 81  0     1  0  0  0  0  0999 V2000
    2.9013   -2.3812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5461   -0.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121    0.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6769    2.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    0.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -3.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801    0.9553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8141    2.4552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0820    2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5461    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    2.4552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2160    2.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121    2.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   -0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3840    2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3466    3.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  3  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71219134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABgAAAHgQACAAADxyl1gKiiRIIFgisA6TyTACC8KBhCjgAiBUwIBgIFBagIQAGUAAFoACooAeI7uzvAAAAAAAAAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,6S,9S,13R,14S,15R)-6-[(E)-2-(2-ethylthiazol-4-yl)-1-methyl-vinyl]-2,14-dihydroxy-9-(hydroxymethyl)-1,9,15-trimethyl-5-oxabicyclo[11.3.1]heptadecane-4,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,6S,9S,13R,14S,15R)-6-[(E)-1-(2-ethyl-4-thiazolyl)prop-1-en-2-yl]-2,14-dihydroxy-9-(hydroxymethyl)-1,9,15-trimethyl-5-oxabicyclo[11.3.1]heptadecane-4,16-dione

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,6S,9S,13R,14S,15R)-6-[(E)-2-(2-ethylthiazol-4-yl)-1-methyl-vinyl]-2,14-dihydroxy-1,9,15-trimethyl-9-methylol-5-oxabicyclo[11.3.1]heptadecane-4,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H43NO6S/c1-6-23-29-20(15-36-23)12-17(2)21-9-11-27(4,16-30)10-7-8-19-14-28(5,22(31)13-24(32)35-21)26(34)18(3)25(19)33/h12,15,18-19,21-22,25,30-31,33H,6-11,13-14,16H2,1-5H3/b17-12+/t18-,19-,21+,22+,25-,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYHYMZGZNGURTQ-CMJHJANDSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
521.28110926

> <PUBCHEM_MOLECULAR_FORMULA>
C28H43NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
521.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC(=CS1)C=C(C)C2CCC(CCCC3CC(C(CC(=O)O2)O)(C(=O)C(C3O)C)C)(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC(=CS1)/C=C(\C)/[C@@H]2CC[C@@](CCC[C@@H]3C[C@]([C@H](CC(=O)O2)O)(C(=O)[C@@H]([C@H]3O)C)C)(C)CO

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
521.28110926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  33  8
1  34  8
10  37  6
13  21  5
19  25  6
12  2  6
28  29  6
16  3  5
32  33  8
8  32  8
8  34  8
9  18  6

$$$$