6438478
  -OEChem-04242421562D

 74 79  0     1  0  0  0  0  0999 V2000
    0.8750  -24.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000  -21.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000  -16.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750  -14.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333  -15.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1667   -6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -8.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000  -22.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7500  -18.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5000  -21.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2500  -18.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6250  -24.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000  -20.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5000  -22.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
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  9 74  1  0  0  0  0
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 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 59  1  0  0  0  0
 28 30  2  3  0  0  0
 28 60  1  0  0  0  0
 29 34  1  0  0  0  0
 29 61  1  0  0  0  0
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 32 37  1  0  0  0  0
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 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAAYAAAAAkSIAAAAAAAACAAAAAGgAACAAADlSggAICCAAABgCIAiDSCAAAAAAgAAAICAAAAEgJFAIAIQACUAAFwAALsYPA4PwPgAAAAAAAAAAAAAAAAAAAAIQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,11R,13R,14S,15S,16R,19E,21E,23R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethyl-spiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,11R,13R,14S,15S,16R,19E,21E,23R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>,11<I>R</I>,13<I>R</I>,14<I>S</I>,15<I>S</I>,16<I>R</I>,19<I>E</I>,21<I>E</I>,23<I>R</I>)-27-hydroxy-23-[(1<I>S</I>)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.1<SUP>13,16</SUP>.0<SUP>6,11</SUP>.0<SUP>6,15</SUP>]octacosa-1,9,19,21-tetraene-14,2&apos;-oxirane]-3,18-dione

> <PUBCHEM_IUPAC_NAME>
(6R,11R,13R,14S,15S,16R,19E,21E,23R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,11R,13R,14S,15S,16R,19E,21E,23R)-9,15-dimethyl-27-oxidanyl-23-[(1S)-1-oxidanylethyl]spiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,11R,13R,14S,15S,16R,19E,21E,23R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethyl-spiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13?/t18-,20+,21+,22+,25?,26+,27+,28+,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MUACSCLQRGEGOE-RXLTUBJDSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
528.23593272

> <PUBCHEM_MOLECULAR_FORMULA>
C29H36O9

> <PUBCHEM_MOLECULAR_WEIGHT>
528.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4O)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H]2[C@@]3(CC1)COC(=O)C=C4CCO[C@](C4O)(/C=C/C=C/C(=O)O[C@H]5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.23593272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  30  1
31  8  3

$$$$