138911430
  -OEChem-04292400012D

 87 93  0     1  0  0  0  0  0999 V2000
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    6.7390   -1.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    1.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    1.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0415    3.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7210   -0.0289    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    5.6676   -0.5013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3459    0.9073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6656    0.2603    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.1918    0.7142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2682    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6367    1.4590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2131    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2083    0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138911430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYMAAAA8YMGCB4gWAGABAAAAHgAACAAAD3zhmAYyCIMABgCIAiDSCAACAAAkAAAIiAEICMgJNjKAtRiGcQAnwAGLqYf4+P+PgAAAAAAAAADSAAaUADSAAaEADSAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4R,5S,6S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(2R,3R,4R,5S,6S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>,8<I>R</I>,13<I>R</I>,14<I>R</I>,16<I>S</I>,17<I>S</I>,18<I>R</I>)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1<SUP>2,5</SUP>.0<SUP>1,10</SUP>.0<SUP>3,8</SUP>.0<SUP>13,17</SUP>]nonadecan-4-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R,5S,6S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R,5S,6S,8R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-5,8,14-tris(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(2R,3R,4R,5S,6S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H45NO9/c1-6-33-15-29(16-38-2)19(34)12-20(39-3)32-18-13-30(36)21(40-4)14-31(37,23(26(32)33)24(41-5)25(29)32)22(18)27(30)42-28(35)17-10-8-7-9-11-17/h7-11,18-27,34,36-37H,6,12-16H2,1-5H3/t18-,19-,20+,21+,22-,23?,24+,25-,26?,27-,29+,30+,31-,32?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCJLKJORIRSXRT-DDEDXNQJSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
587.30943201

> <PUBCHEM_MOLECULAR_FORMULA>
C32H45NO9

> <PUBCHEM_MOLECULAR_WEIGHT>
587.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)O)COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)O)COC

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
587.30943201

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
17  1  5
14  10  3
11  20  3
12  43  5
13  44  5
15  18  3
16  47  5
19  29  5
37  38  8
37  39  8
38  40  8
39  41  8
23  4  6
40  42  8
41  42  8
22  5  5
27  6  5
26  7  6

$$$$
