6321408
  -OEChem-05052406052D

 75 81  0     1  0  0  0  0  0999 V2000
    5.0395   -2.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -3.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.6055    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0154   -0.0661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5328   -0.9019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9805   -1.7378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0154   -1.7378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3478   -1.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7124   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.7697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.4631   -0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -2.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0395    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
 18  3  1  1  0  0  0
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  4 27  1  0  0  0  0
  4 75  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
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  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 35  1  1  0  0  0
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 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 13 41  1  0  0  0  0
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 14 43  1  0  0  0  0
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 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
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 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6321408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
869

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAGAAAASAAAAA8YMGDAAAWAEjxAAAAHgAACAAAD3zhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgNJiKGsRuGeCOlwBGLuAfw8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-16-[(1S)-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

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-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

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

> <PUBCHEM_IUPAC_NAME>
(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-16-[(1S)-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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H41NO4/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/t20-,21-,24-,26+,27-,28+,29?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RMRJXGBAOAMLHD-MLLHIGKASA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
467.30355879

> <PUBCHEM_MOLECULAR_FORMULA>
C29H41NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
467.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.30355879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  39  6
16  20  8
16  21  8
20  26  8
21  27  8
26  31  8
27  31  8
18  3  5
6  11  5
7  15  5
8  10  3
9  35  5

$$$$