101297639
  -OEChem-10112120582D

 65 70  0     1  0  0  0  0  0999 V2000
    3.6948   -1.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    1.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304   -0.6887    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2837   -0.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2837   -1.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6054    0.2475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2857   -0.3995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7596   -1.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7596    0.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3832   -0.7272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6054   -1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0351    0.1404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6832    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    1.4526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3146    0.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7383   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304   -1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    1.0272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7864   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9514   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011    1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -2.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    0.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    0.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -2.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    0.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -2.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -2.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915    0.9918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062    2.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -1.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -1.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834   -2.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -1.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985   -1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985    0.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -0.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -2.5948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -3.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151   -2.5948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -1.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5847    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    0.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1987    0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199   -0.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040   -1.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    2.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380    1.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111    1.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    2.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538    3.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    2.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 53  1  0  0  0  0
 15  2  1  1  0  0  0
  2 27  1  0  0  0  0
 18  3  1  1  0  0  0
  3 56  1  0  0  0  0
 22  4  1  6  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  6  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  6  0  0  0
  9 10  1  0  0  0  0
  9 31  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  6  0  0  0
 12 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  6  0  0  0
 15 23  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  6  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101297639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYMAAAA8YMEAB4gWAGAAAAAAHgAACAAAD3zhgAYCAAMABgAAAAAAAAAAAAAAAAAAAAAIAAAAEAIAgAAEQAAHAACAAAGQ8P8PgAAAAAAAAADQAAaUADQAAaAADQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,16<I>S</I>,17<I>R</I>)-11-ethyl-6,16-dimethoxy-13-methyl-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>]nonadecane-4,8-diol

> <PUBCHEM_IUPAC_NAME>
(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(28-4)23-13-8-12-15(27-3)10-22(26,18(13)19(12)25)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NGWMZXLZSGJSRI-VHNKBEDGSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
391.27225866

> <PUBCHEM_MOLECULAR_FORMULA>
C23H37NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)C

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.27225866

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <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>
12  1  6
10  32  5
11  33  6
14  24  6
17  39  6
15  2  5
18  3  5
22  4  6
6  15  6
7  29  6
8  30  6
9  31  5

$$$$
