139596298
  -OEChem-09202102382D

 78 82  0     1  0  0  0  0  0999 V2000
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    4.3371    0.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    2.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -2.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986   -2.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    1.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7907    3.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28  7  1  6  0  0  0
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 37  9  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
139596298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAAYAAAAAkQAAAAAAAAACAAAAAGgAACAAAD1SggAICCAAABgCIAiDSCAIAAAAgAAAICAFAAEgJFBIAIQACUAAFwAALoYPI5PwPgAAAAAAAAAAAAAAAAAAAAIQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3R,8R,12S,13R,17R,18Z,20Z,24R,25S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-spiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3R,8R,12S,13R,17R,18Z,20Z,24R,25S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>R</I>,8<I>R</I>,12<I>S</I>,13<I>R</I>,17<I>R</I>,18<I>Z</I>,20<I>Z</I>,24<I>R</I>,25<I>S</I>)-12-hydroxy-17-[(1<I>R</I>)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.0<SUP>3,8</SUP>.0<SUP>8,25</SUP>]heptacosa-4,18,20-triene-26,2&apos;-oxirane]-11,22-dione

> <PUBCHEM_IUPAC_NAME>
(1R,3R,8R,12S,13R,17R,18Z,20Z,24R,25S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3R,8R,12S,13R,17R,18Z,20Z,24R,25S)-5,13,25-trimethyl-12-oxidanyl-17-[(1R)-1-oxidanylethyl]spiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3R,8R,12S,13R,17R,18Z,20Z,24R,25S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-spiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5-,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NSFWWJIQIKBZMJ-XHIZWWJISA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
532.26723285

> <PUBCHEM_MOLECULAR_FORMULA>
C29H40O9

> <PUBCHEM_MOLECULAR_WEIGHT>
532.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCOC(C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4)C(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CCO[C@H](/C=C\C=C/C(=O)O[C@@H]2C[C@@H]3C4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.26723285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  18  5
11  15  3
12  19  5
13  39  6
14  40  6
17  45  6
29  32  5
36  73  5
28  7  6
37  9  5

$$$$
