12300019
  -OEChem-04292400412D

 82 88  0     1  0  0  0  0  0999 V2000
    5.5268    1.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -2.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    4.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    2.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368   -4.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    2.8669    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.9386   -3.6377    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.9900    2.3703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7015   -3.0017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1299    2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -3.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299    3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -4.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030   -4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2296    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966   -2.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -4.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288   -3.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982   -4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2296   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7194   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    5.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -5.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709    1.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -2.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    4.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    4.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    1.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    0.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -4.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -5.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -5.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -5.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -2.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    1.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    2.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    2.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    4.9767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -2.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -3.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -5.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130   -0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328    1.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402   -1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    1.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3394   -0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    2.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    5.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    5.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    5.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964   -5.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -5.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2182   -5.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3428   -2.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 37  1  0  0  0  0
  2 30  1  0  0  0  0
  2 38  1  0  0  0  0
  3 31  1  0  0  0  0
  3 43  1  0  0  0  0
  4 29  1  0  0  0  0
  4 75  1  0  0  0  0
  5 32  1  0  0  0  0
  5 44  1  0  0  0  0
  6 41  1  0  0  0  0
  6 82  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 45  1  6  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 46  1  6  0  0  0
 11 15  1  0  0  0  0
 11 21  2  0  0  0  0
 12 14  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  2  0  0  0  0
 14 15  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 25  2  0  0  0  0
 16 23  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 28  2  0  0  0  0
 20 26  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 29  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 33  2  0  0  0  0
 23 34  1  0  0  0  0
 24 30  1  0  0  0  0
 24 62  1  0  0  0  0
 25 31  1  0  0  0  0
 25 63  1  0  0  0  0
 26 35  2  0  0  0  0
 26 36  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 32  1  0  0  0  0
 28 67  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 33 38  1  0  0  0  0
 33 68  1  0  0  0  0
 34 42  2  0  0  0  0
 34 69  1  0  0  0  0
 35 39  1  0  0  0  0
 35 70  1  0  0  0  0
 36 40  2  0  0  0  0
 36 71  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 41  2  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 42  1  0  0  0  0
 42 74  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 44 79  1  0  0  0  0
 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12300019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
948

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAAAAAAA8eMGCAAAAAACxVAAAHgAACAAADCzBmAYyBoMABgCAAiBCAACCCAAgIAAIiAAOjIgNJyKGsRuGeCvnwBWLuAew8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,16S)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,16S)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,16<I>S</I>)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2<SUP>3,6</SUP>.1<SUP>8,12</SUP>.1<SUP>18,22</SUP>.0<SUP>27,31</SUP>.0<SUP>16,34</SUP>]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

> <PUBCHEM_IUPAC_NAME>
(1S,16S)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,16S)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,16S)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NGZXDRGWBULKFA-NSOVKSMOSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
594.27298694

> <PUBCHEM_MOLECULAR_FORMULA>
C36H38N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
594.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
594.27298694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  46  6
11  15  8
11  21  8
13  19  8
13  24  8
15  25  8
19  28  8
21  29  8
23  33  8
23  34  8
24  30  8
25  31  8
26  35  8
26  36  8
28  32  8
29  31  8
30  32  8
33  38  8
34  42  8
35  39  8
36  40  8
37  39  8
37  40  8
38  41  8
41  42  8
9  45  6

$$$$
