10673568
  -OEChem-08092309022D

 80 82  0     1  0  0  0  0  0999 V2000
   10.1603   -6.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   -3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5263   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.8770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1603   -6.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5263   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    0.6230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9282   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0000    5.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3913   -3.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0632   -1.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9893   -2.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    5.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2181    4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900    5.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 13  1  0  0  0  0
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  2 15  1  0  0  0  0
 12  3  1  6  0  0  0
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 14  4  1  6  0  0  0
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 34  7  1  6  0  0  0
  7 36  1  0  0  0  0
  8 36  2  0  0  0  0
 21  9  1  1  0  0  0
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  9 68  1  0  0  0  0
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 17 23  2  0  0  0  0
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 18 20  1  0  0  0  0
 18 26  1  1  0  0  0
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 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
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 23 27  1  0  0  0  0
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 24 28  1  0  0  0  0
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 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 33 34  1  0  0  0  0
 33 73  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10673568

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
916

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PAAAAAAAAAAAAAAAEgAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADXzhgAYCCALABgCIAiHSGACAAAAgAAAICIAIAEgbFAIAoQAnUAAF1gCfoYPw4KwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z,1S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3-oxanyl]amino]-5-oxopent-3-en-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>,2<I>S</I>)-5-[[(2<I>R</I>,3<I>R</I>,5<I>S</I>,6<I>S</I>)-6-[(2<I>E</I>,4<I>E</I>)-5-[(3<I>R</I>,4<I>R</I>,5<I>R</I>,7<I>S</I>)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-methoxy-7-methyl-4-oxidanyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(Z,1S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-4-keto-1-methyl-but-2-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H43NO8/c1-17(9-12-24-26(32)28(16-34-28)15-27(6,33-7)37-24)8-11-23-18(2)14-22(20(4)36-23)29-25(31)13-10-19(3)35-21(5)30/h8-10,12-13,18-20,22-24,26,32H,11,14-16H2,1-7H3,(H,29,31)/b12-9+,13-10-,17-8+/t18-,19-,20+,22+,23-,24+,26+,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XKSGIJNRMWHQIQ-CGPJBNNXSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
521.29886733

> <PUBCHEM_MOLECULAR_FORMULA>
C28H43NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
521.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C(OC1CC=C(C)C=CC2C(C3(CC(O2)(C)OC)CO3)O)C)NC(=O)C=CC(C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)OC)CO3)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
521.29886733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
15  17  5
18  26  5
19  24  5
22  29  5
12  3  6
14  4  6
34  7  6
21  9  5

$$$$
