44634700
  -OEChem-05042412282D

 74 77  0     1  0  0  0  0  0999 V2000
    6.5164    1.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1362   -2.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186    1.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    2.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    2.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6286    2.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    0.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824   -0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724   -0.7242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2484   -0.7174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4636   -0.4907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4644   -1.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3824    0.7826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2645   -1.7589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6994    0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2484    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703   -3.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2484    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8465   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9555    1.9898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5164    2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1803    0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8573   -0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9214    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503    2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -1.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9878   -1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482   -0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -2.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    1.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2704   -2.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    0.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -1.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -1.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -2.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043   -2.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144    0.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    1.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346   -3.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9084   -3.5945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434   -2.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805   -1.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    0.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938   -0.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659   -0.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5483    0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -1.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    0.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5615    3.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901    3.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873    2.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9603    3.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    3.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    0.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7996    0.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    1.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5235    3.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    0.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 27  1  0  0  0  0
 14  2  1  6  0  0  0
  2 54  1  0  0  0  0
  3 15  2  0  0  0  0
 26  4  1  6  0  0  0
  4 73  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  6  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 39  1  6  0  0  0
 11 17  1  6  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  1  0  0  0
 12 41  1  0  0  0  0
 13 20  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  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 24  2  3  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 34  1  1  0  0  0
 28 59  1  0  0  0  0
 29 35  1  0  0  0  0
 29 60  1  0  0  0  0
 30 36  2  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 72  1  0  0  0  0
 37 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44634700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
996

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBAAAAHgAQCAAAD3zhmAYyCILABgCIAqHSGAICAAAgAAAIiIFIAIgINDaAsRGGcAAm9gCIuAf+2POPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2R,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,2R,5S,7S,9E,11R,12S,14S,15R,16S)-5,12-dihydroxy-5,7,14-trimethyl-13-methylene-6,18-dioxo-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>,5<I>S</I>,7<I>S</I>,9<I>E</I>,11<I>R</I>,12<I>S</I>,14<I>S</I>,15<I>R</I>,16<I>S</I>)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.0<SUP>1,15</SUP>]octadeca-3,9-dien-2-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,2R,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2R,5S,7S,9E,11R,12S,14S,15R,16S)-5,7,14-trimethyl-13-methylidene-5,12-bis(oxidanyl)-6,18-bis(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,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-6,18-diketo-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/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14?/t17-,18+,22-,23-,24+,25-,26+,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SDZRWUKZFQQKKV-DQOYQSAFSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
507.26208790

> <PUBCHEM_MOLECULAR_FORMULA>
C30H37NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
507.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(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=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.26208790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  39  6
11  17  6
12  18  5
14  2  6
20  24  1
22  29  8
22  30  8
28  34  5
29  35  8
30  36  8
35  37  8
36  37  8
26  4  6
8  15  5
9  38  6

$$$$