102468982
  -OEChem-10112120452D

 74 80  0     1  0  0  0  0  0999 V2000
    7.8725   -1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5634    0.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    1.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -1.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    1.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340    2.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -2.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.3693    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6676    0.7645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1918   -0.4510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3459    1.3054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5682    0.3307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1918    1.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3459   -0.6440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9163   -0.5369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9163    1.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2682    2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367    1.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0659    2.5105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2131    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    2.0851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1649   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163   -1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9170    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5894    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5747    1.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9818    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    1.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  6  0  0  0
  1 29  1  0  0  0  0
 15  2  1  1  0  0  0
  2 29  1  0  0  0  0
 12  3  1  1  0  0  0
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 17  4  1  1  0  0  0
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 19  5  1  6  0  0  0
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 21  6  1  6  0  0  0
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 25  7  1  1  0  0  0
  7 62  1  0  0  0  0
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  9 30  1  0  0  0  0
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 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  1  0  0  0
 19 27  1  0  0  0  0
 19 40  1  0  0  0  0
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 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
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 22 25  1  0  0  0  0
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 23 25  1  0  0  0  0
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 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 35  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
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 35 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102468982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
964

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PAAAAAAAAAAAAAAAAAAAAaIAAAA8YMEAB4gWAGiQAAAAHgAACAAAD3zhgAcCCAMABgAIAACQCAAAAAAAAAAAAAAIAAATEAIAgAAnQAAHAACWAAHw8P8PgAAAAAAAAADSAAaUADSgAaUADSgAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,6-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,6-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>,8<I>R</I>,12<I>S</I>,13<I>S</I>,16<I>R</I>,19<I>S</I>,20<I>R</I>,21<I>S</I>)-14-ethyl-2,6-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1<SUP>2,5</SUP>.0<SUP>1,13</SUP>.0<SUP>3,8</SUP>.0<SUP>8,12</SUP>.0<SUP>16,20</SUP>]docosan-21-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,6-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,19-dimethoxy-16-methyl-2,6-bis(oxidanyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,6-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H39NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h14-21,29-30H,6-12H2,1-5H3/t14-,15+,16+,17+,18+,19-,20+,21+,22+,23+,24-,25-,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FMXCPANAUUDARO-GUXIHRGDSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
493.26756720

> <PUBCHEM_MOLECULAR_FORMULA>
C26H39NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
493.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)O)OCO5)OC(=O)C)OC)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.26756720

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <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>
11  1  6
10  19  5
13  36  6
14  37  5
16  38  5
18  28  5
15  2  5
22  44  5
12  3  5
17  4  5
19  5  6
21  6  6
25  7  5

$$$$
