185129
  -OEChem-10112120572D

 90 96  0     1  0  0  0  0  0999 V2000
    8.2565   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -2.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    4.0503   -2.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880   -0.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1922    1.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1918    0.7142    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.3459   -1.0422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.9163    0.8001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0659    2.1123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6367    1.4590    0.0000 C   0  0  3  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
    3.7210   -0.7808    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
    4.0502    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083    0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9498    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2043    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 65  1  0  0  0  0
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 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
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 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
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 41 42  1  0  0  0  0
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 43 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
185129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYMAAAA8YMGCB4gWAGABAAAAHgAACAAAD3zhmAYyDoMABgCIAiDSCAACCAAkIAAIiAEOCMgNJjKEtRqGcSAnwBGLqYf4/P/PoAAAAAAAAADSAAaUADSAAaEADSAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[11-ethyl-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxybenzoic acid [11-ethyl-5,8-dihydroxy-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>
[11-ethyl-5,8-dihydroxy-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] 4-methoxybenzoate

> <PUBCHEM_IUPAC_NAME>
[11-ethyl-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-5,8-bis(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxybenzoic acid [11-ethyl-5,8-dihydroxy-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/C33H47NO9/c1-7-34-16-30(17-38-2)13-12-21(40-4)33-20-14-31(36)22(41-5)15-32(37,24(27(33)34)25(42-6)26(30)33)23(20)28(31)43-29(35)18-8-10-19(39-3)11-9-18/h8-11,20-28,36-37H,7,12-17H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
BDDLZZSRQWCCDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
601.32508208

> <PUBCHEM_MOLECULAR_FORMULA>
C33H47NO9

> <PUBCHEM_MOLECULAR_WEIGHT>
601.7

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

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

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
601.32508208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
13

> <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  3
11  20  3
12  44  3
13  45  3
14  46  3
15  47  3
16  48  3
18  49  3
19  26  3
20  50  3
22  23  3
23  53  3
27  60  3
37  38  8
37  39  8
38  40  8
39  41  8
40  42  8
41  42  8

$$$$
