45051831
  -OEChem-05042421212D

 70 73  0     1  0  0  0  0  0999 V2000
    5.6437    2.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479   -1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -1.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -2.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264   -1.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120   -0.2940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8222   -0.0399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1049    0.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7362   -0.5265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0995    0.9641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3589    1.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4300   -1.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2702   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064   -0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390    0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181    2.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -1.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9659   -0.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9659   -1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1259   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137   -2.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0664   -1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208   -2.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7910   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6031    0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    1.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -0.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    1.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7560   -1.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2203    0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4540    0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246    0.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659    1.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9083    1.8187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   -0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -2.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2163    2.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    3.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    2.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -2.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    1.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    0.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5422   -0.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244   -2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -2.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -3.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -2.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    0.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -0.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -2.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6679   -1.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6501   -3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2218   -2.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 50  1  0  0  0  0
 12  2  1  6  0  0  0
  2 51  1  0  0  0  0
  3 13  2  0  0  0  0
 24  4  1  1  0  0  0
  4 67  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  6  0  0  0
  9 15  1  6  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  1  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 14 19  2  0  0  0  0
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 16 43  1  0  0  0  0
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 17 46  1  0  0  0  0
 18 22  2  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  1  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 31  1  0  0  0  0
 27 59  1  0  0  0  0
 28 32  2  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
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 30 66  1  0  0  0  0
 31 33  2  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45051831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBAAAAHgAQCAAAD3zhmAYyAILAAgCIAiFSEAACAAAgAAAIiIEIAIgINDaAkRGEcAAm9gCImAf+2POPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylene-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,3<I>E</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-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.0<SUP>1,15</SUP>]octadeca-3,9-dien-18-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,21-,22-,23+,24-,25+,27+,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UKQNIEMKORIOQM-JXYXERRISA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
451.27225866

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
451.6

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

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.27225866

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  1  6
10  16  5
12  2  6
20  27  8
20  28  8
25  30  5
27  31  8
28  32  8
31  33  8
32  33  8
24  4  5
6  13  5
7  34  6
8  35  6
9  15  6

$$$$