127203
  -OEChem-04282422582D

 94100  0     1  0  0  0  0  0999 V2000
    6.8671   -1.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    3.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411    1.7720    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.2189    2.4512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6813    1.9756    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6412    3.2675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6928    2.9696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2146    2.5434    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7866    1.4544    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6226    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6327    3.4518    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0593    4.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918    1.9756    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0550    4.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6683    3.5638    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8032    1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2766    2.7182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9038    3.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6507    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9351    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3553    2.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4542    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0758    4.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5353    0.9684    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9889    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1098    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.6670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -3.1670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.6670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.6670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5215    1.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432    1.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315    3.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    3.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    1.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3626    1.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550    1.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875    4.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1102    4.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    4.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    2.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6156    4.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915    4.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    3.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    3.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    3.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2392    1.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    1.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148   -0.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    0.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5292    3.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    0.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1864    0.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9627    1.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    2.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046   -0.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    0.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -0.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9131    3.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1841    3.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8902    0.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6115    0.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5096    4.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1527    1.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4994    1.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4228    2.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6023   -0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4660   -0.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6173    0.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -3.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0044   -0.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 36  1  0  0  0  0
  2 25  2  0  0  0  0
  3 36  1  0  0  0  0
  3 39  1  0  0  0  0
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  8 22  1  0  0  0  0
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 13 22  1  0  0  0  0
 13 46  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
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 15 48  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
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 17 51  1  0  0  0  0
 18 25  1  0  0  0  0
 18 27  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 25  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 28  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 30  1  0  0  0  0
 24 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 29  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 34  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 33  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 37  1  0  0  0  0
 36 84  1  0  0  0  0
 37 38  1  0  0  0  0
 37 85  1  0  0  0  0
 38 40  1  0  0  0  0
 38 86  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 87  1  0  0  0  0
 40 88  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127203

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
995

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAA8eNECAAAAAGDwAAAAHgAACAAADzzxgAcCCAMABgAIAIAQAAAAAAAAAAAAAAEIAAAREBIAgAAmQAAFAACHAAHY7PzPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,10,23-trimethyl-21-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
6,10,23-trimethyl-21-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,10,23-trimethyl-21-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,24</SUP>.0<SUP>18,23</SUP>]pentacosan-17-one

> <PUBCHEM_IUPAC_NAME>
6,10,23-trimethyl-21-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
21-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,10,23-trimethyl-21-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H53NO7/c1-16-4-9-26-17(2)19-6-7-20-21(23(19)14-34(26)13-16)10-25-22(20)11-27(36)24-8-5-18(12-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KZQBVJMJOSOUQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
575.38220303

> <PUBCHEM_MOLECULAR_FORMULA>
C33H53NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
575.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
575.38220303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
17

> <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>
28  1  3
36  1  3
10  15  3
11  17  3
12  20  3
13  22  3
14  26  3
16  19  3
18  27  3
21  32  3
24  30  3
33  35  3
39  41  3
37  4  3
38  5  3
40  6  3
9  15  3

$$$$
