71231483
  -OEChem-05102418402D

 81 82  0     1  0  0  0  0  0999 V2000
    6.9300    3.8649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    0.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621   -3.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    2.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -3.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8320   -3.1739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6980   -3.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6980   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1371   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 35  1  0  0  0  0
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 19  5  1  6  0  0  0
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 36 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71231483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAAD1yl1gKiiRIIFgisA6TyTACC8KBhCjgAiBUQIBgIFBagIQACUAAFoACooAfI7vSvAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,7R,8S,9S,13R,16S)-4,8-dihydroxy-13-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-oxacyclohexadecane-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,7R,8S,9S,13R,16S)-4,8-dihydroxy-13-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,7<I>R</I>,8<I>S</I>,9<I>S</I>,13<I>R</I>,16<I>S</I>)-4,8-dihydroxy-13-methoxy-5,5,7,9,13-pentamethyl-16-[(<I>E</I>)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione

> <PUBCHEM_IUPAC_NAME>
(4S,7R,8S,9S,13R,16S)-4,8-dihydroxy-13-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,7R,8S,9S,13R,16S)-13-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(oxidanyl)-1-oxacyclohexadecane-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,7R,8S,9S,13R,16S)-4,8-dihydroxy-13-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-oxacyclohexadecane-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H45NO6S/c1-17-10-9-12-28(7,34-8)13-11-22(18(2)14-21-16-36-20(4)29-21)35-24(31)15-23(30)27(5,6)26(33)19(3)25(17)32/h14,16-17,19,22-23,25,30,32H,9-13,15H2,1-8H3/b18-14+/t17-,19+,22-,23-,25-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KKVWMGVCAQPJPN-XUFVEPIBSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
523.29675933

> <PUBCHEM_MOLECULAR_FORMULA>
C28H45NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
523.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)(C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCC[C@@](CC[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)(C)OC

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.29675933

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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  34  8
1  35  8
11  22  6
14  2  5
27  29  5
10  3  6
33  34  8
19  5  6
8  33  8
8  35  8
9  20  5

$$$$