53298386
  -OEChem-05132400592D

 75 78  0     1  0  0  0  0  0999 V2000
    6.4668    1.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    0.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455   -0.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    3.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -0.7664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    1.0943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9997    0.5596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8936    2.0943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6975   -0.4307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0936    1.0735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7596    0.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9997    2.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2262    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596    2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4917    2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916    1.7015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5916    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0229    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0913    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489   -3.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -1.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    1.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    2.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -1.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -0.3666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -1.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    1.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596    3.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -0.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    3.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    3.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    1.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -1.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140    2.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    3.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    2.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    1.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -2.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -2.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488   -0.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    0.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7970    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0762    1.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    1.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064    2.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    2.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    2.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307   -1.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -3.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -3.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -4.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 28  1  0  0  0  0
 13  2  1  1  0  0  0
  2 53  1  0  0  0  0
  3 14  2  0  0  0  0
 24  4  1  6  0  0  0
  4 72  1  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  6  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 38  1  6  0  0  0
 10 16  1  1  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  1  0  0  0
 11 40  1  0  0  0  0
 12 19  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  2  0  0  0  0
 18 49  1  0  0  0  0
 19 23  2  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 29  2  0  0  0  0
 21 30  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 27  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  1  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 61  1  0  0  0  0
 30 35  2  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 36  2  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53298386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
920

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBAAAAHgAQCAAAD3zhmAYyCILABgCIAiHSGAACAAAgAAAIiIEIAIgINDaAsRGGcAAm9gCIuAf+2POPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2R,3Z,5S,7R,9E,11S,12S,14R,15S,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,2R,3Z,5S,7R,9E,11S,12S,14R,15S,16S)-5,12-dihydroxy-5,7,14-trimethyl-13-methylene-18-oxo-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>R</I>,3<I>Z</I>,5<I>S</I>,7<I>R</I>,9<I>E</I>,11<I>S</I>,12<I>S</I>,14<I>R</I>,15<I>S</I>,16<I>S</I>)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.0<SUP>1,15</SUP>]octadeca-3,9-dien-2-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,2R,3Z,5S,7R,9E,11S,12S,14R,15S,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2R,3Z,5S,7R,9E,11S,12S,14R,15S,16S)-5,7,14-trimethyl-13-methylidene-5,12-bis(oxidanyl)-18-oxidanylidene-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,2R,3Z,5S,7R,9E,11S,12S,14R,15S,16S)-16-benzyl-5,12-dihydroxy-18-keto-5,7,14-trimethyl-13-methylene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14-/t18-,19+,23-,24+,25-,26-,27-,29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NAEWXXDGBKTIMN-MSDSEGNUSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
493.28282334

> <PUBCHEM_MOLECULAR_FORMULA>
C30H39NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
493.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C/C=C/[C@@H]2[C@@H](C(=C)[C@@H]([C@H]3[C@@]2([C@@H](/C=C\[C@@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O

> <PUBCHEM_CACTVS_TPSA>
95.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.28282334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  16  5
11  17  5
13  2  5
21  29  8
21  30  8
26  32  5
29  34  8
30  35  8
34  36  8
35  36  8
24  4  6
7  14  6
8  37  6
9  38  6

$$$$