44246730
  -OEChem-05052412112D

 77 82  0     1  0  0  0  0  0999 V2000
    9.0831    4.0715    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    0.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    5.7006    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0154    4.0289    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5328    3.1931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9805    2.3573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0154    2.3573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3478    2.8500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7124    3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    4.8648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9805    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    4.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    1.8949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0395    5.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220    6.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    7.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    8.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081    2.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439    0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    3.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    3.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    4.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631    4.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    4.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    2.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    3.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    4.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    5.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    5.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    6.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    5.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    5.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    6.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    7.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    2.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    1.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    4.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    7.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448    8.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342    8.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    7.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    2.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066    3.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332    3.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    3.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687    0.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    0.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190    1.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    0.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    0.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    0.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658    1.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    1.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0831    4.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 77  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  1  0  0  0  0
  4 58  1  0  0  0  0
  5 28  1  0  0  0  0
  5 76  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  1  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 18  1  0  0  0  0
 13 40  1  6  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
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 27 32  2  0  0  0  0
 27 57  1  0  0  0  0
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 30 62  1  0  0  0  0
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 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
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 33 68  1  0  0  0  0
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 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
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 35 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
869

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAEAAAAAAAAAAAAGAAAASAAAAA8YMGDAAAWAEjxAAAAHgAACAAAD3zhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgNJiKGsRuGeCOlwBGLuAfw8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,6R)-5-(cyclopropylmethyl)-16-(1-hydroxy-1,2,2-trimethyl-propyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,6R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11-trien-11-ol;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,6<I>R</I>)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1<SUP>2,8</SUP>.0<SUP>1,6</SUP>.0<SUP>2,14</SUP>.0<SUP>12,20</SUP>]icosa-8(20),9,11-trien-11-ol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2S,6R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,6R)-5-(cyclopropylmethyl)-16-(3,3-dimethyl-2-oxidanyl-butan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,6R)-5-(cyclopropylmethyl)-16-(1-hydroxy-1,2,2-trimethyl-propyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11-trien-11-ol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20?,21-,24?,26?,27?,28+,29?;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
UAIXRPCCYXNJMQ-VKPLKYFZSA-N

> <PUBCHEM_EXACT_MASS>
503.2802365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H42ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
504.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(C)(C1CC23CCC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
503.2802365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  3
13  40  6
17  21  8
17  22  8
10  2  3
21  27  8
22  28  8
27  32  8
28  32  8
19  4  3
7  14  3
8  16  5
9  15  3

$$$$