56661555
  -OEChem-04242421502D

 75 81  0     1  0  0  0  0  0999 V2000
    2.6200    0.7669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0154    1.5726    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    5.5328   -0.9349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5677    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2495   -1.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19  4  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56661555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
906

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAEAAAAAAAAAAAAGAAAASAAAAA8YMGDAAAWAEjxAAAAHgIACAAAD37hmCYyBoMABgCAAiBCAAACCAAgJQAAiAAOiogNJiKHshuGeCOlwBGLuAfw8P8PoCABIQAZQADQQAbCADaAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,6R,14R,15R,16R)-9-chloro-5-(cyclopropylmethyl)-16-[(1R)-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-8,10,12(20)-trien-11-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,6R,14R,15R,16R)-9-chloro-5-(cyclopropylmethyl)-16-[(2R)-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-8,10,12(20)-trien-11-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,6<I>R</I>,14<I>R</I>,15<I>R</I>,16<I>R</I>)-9-chloro-5-(cyclopropylmethyl)-16-[(2<I>R</I>)-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-8,10,12(20)-trien-11-ol

> <PUBCHEM_IUPAC_NAME>
(1S,2S,6R,14R,15R,16R)-9-chloro-5-(cyclopropylmethyl)-16-[(2R)-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-8,10,12(20)-trien-11-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,6R,14R,15R,16R)-9-chloranyl-5-(cyclopropylmethyl)-16-[(2R)-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-8,10,12(20)-trien-11-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,6R,14R,15R,16R)-9-chloro-5-(cyclopropylmethyl)-16-[(1R)-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-8,10,12(20)-trien-11-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H40ClNO4/c1-25(2,3)26(4,33)20-14-27-8-9-29(20,34-5)24-28(27)10-11-31(15-16-6-7-16)21(27)12-17-18(30)13-19(32)23(35-24)22(17)28/h13,16,20-21,24,32-33H,6-12,14-15H2,1-5H3/t20-,21-,24-,26-,27-,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ARMVYVANYSKLSH-LDFHUFRKSA-N

> <PUBCHEM_XLOGP3>
5.6

> <PUBCHEM_EXACT_MASS>
501.2645865

> <PUBCHEM_MOLECULAR_FORMULA>
C29H40ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
502.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C(C=C(C(=C56)O4)O)Cl)CC7CC7)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C(C=C(C(=C56)O4)O)Cl)CC7CC7)OC)(C(C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.2645865

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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  36  5
11  37  6
13  40  6
17  21  8
17  22  8
21  27  8
22  28  8
27  32  8
28  32  8
9  3  5
19  4  6
7  12  5
8  16  5

$$$$