265237
  -OEChem-09272320492D

 72 77  0     1  0  0  0  0  0999 V2000
    3.7998   -3.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -3.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3983    1.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0404    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9943    3.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000   -2.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6660   -0.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8000   -1.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4421   -0.6177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4501    0.4239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6660   -2.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5321   -2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381    0.7337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6500    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0396   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561    1.6818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362    1.8805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0940    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3783    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6963    2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6764    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3989   -0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0911   -3.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9602   -1.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5036    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -2.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -0.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4643   -2.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6020    3.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 13  1  0  0  0  0
 20  2  1  1  0  0  0
  2 64  1  0  0  0  0
  3 22  2  0  0  0  0
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  7  9  1  0  0  0  0
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 28 62  1  0  0  0  0
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 34 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
265237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
999

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAYAAAAAwYIEABIAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgBFBYAIQACUAAF4AALMYOKyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,6<I>S</I>,7<I>R</I>,9<I>R</I>,11<I>S</I>,12<I>S</I>,15<I>R</I>,16<I>S</I>)-6-hydroxy-15-[(1<I>S</I>)-1-[(2<I>R</I>)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0<SUP>2,7</SUP>.0<SUP>7,9</SUP>.0<SUP>12,16</SUP>]octadec-4-en-3-one

> <PUBCHEM_IUPAC_NAME>
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-6-oxidanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-6-keto-4-methyl-5-methylol-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBRXOUCRJQVYJQ-CKNDUULBSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
470.26683893

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38O6

> <PUBCHEM_MOLECULAR_WEIGHT>
470.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO

> <PUBCHEM_CACTVS_TPSA>
96.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.26683893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
8  1  5
10  21  5
11  37  6
12  23  5
13  38  6
15  41  6
20  2  5
24  28  6
27  60  6
7  35  5
9  36  6

$$$$