
 N-CPM-CACO

 70 76  0  0  0  0  0  0  0  0999 V2000
    3.2201   -0.0425    1.0783 C   0  0  0  0  0
    4.1930    0.4671    0.1737 O   0  0  0  0  0
    4.0327    1.7587   -0.2508 C   0  0  0  0  0
    2.9865    2.6154    0.0498 C   0  0  0  0  0
    3.0033    3.8865   -0.4678 C   0  0  0  0  0
    4.1631    4.4137   -1.3240 C   0  0  0  0  0
    4.1084    5.9738   -1.9555 C   0  0  0  0  0
    2.6691    6.7411   -1.6495 C   0  0  0  0  0
    2.2627    5.5896   -0.8380 C   0  0  0  0  0
    1.4457    4.7160   -0.0502 C   0  0  0  0  0
    0.7191    6.0785    0.5115 C   0  0  0  0  0
    0.8597    7.4936   -0.2628 C   0  0  0  0  0
    2.2409    7.8387   -0.7785 N   0  0  0  0  0
    2.2265    9.1417   -1.4437 C   0  0  0  0  0
    3.5940    9.4909   -1.9531 C   0  0  0  0  0
    3.8995    9.4141   -3.4292 C   0  0  0  0  0
    3.7937   10.7525   -2.7549 C   0  0  0  0  0
    1.4872    3.7928    1.1914 C   0  0  0  0  0
    1.9299    2.4461    0.8831 O   0  0  0  0  0
    2.3549    4.3849    2.3026 C   0  0  0  0  0
    2.0965    4.2177    3.4948 O   0  0  0  0  0
    3.6167    5.0823    1.8601 C   0  0  0  0  0
    3.4348    5.9717    0.5991 C   0  0  0  0  0
    1.7984    4.7512   -2.2151 N   0  0  0  0  0
    0.6152    4.8859   -2.9046 C   0  0  0  0  0
   -0.2720    5.6807   -2.6426 O   0  0  0  0  0
    0.5545    3.9420   -4.0504 C   0  0  0  0  0
   -0.1003    4.2507   -5.1775 C   0  0  0  0  0
   -0.1787    3.3481   -6.3384 C   0  0  0  0  0
   -1.3263    3.3711   -7.1449 C   0  0  0  0  0
   -1.4443    2.5197   -8.2494 C   0  0  0  0  0
   -0.3920    1.6534   -8.5607 C   0  0  0  0  0
    0.7758    1.6375   -7.7949 C   0  0  0  0  0
    0.8785    2.4887   -6.6902 C   0  0  0  0  0
   -0.5142    0.7495   -9.7014 N   0  0  0  0  0
    0.5208    0.4748  -10.3247 O   0  0  0  0  0
   -1.6434    0.3150   -9.9657 O   0  0  0  0  0
    5.1939    3.5381   -1.5973 C   0  0  0  0  0
    5.1057    2.2280   -1.0692 C   0  0  0  0  0
    3.5064   -1.0689    1.3283 H   0  0  0  0  0
    2.2296   -0.0831    0.6142 H   0  0  0  0  0
    3.2083    0.5299    2.0117 H   0  0  0  0  0
    4.9719    6.5570   -1.6197 H   0  0  0  0  0
    4.1995    5.8536   -3.0436 H   0  0  0  0  0
    2.1915    6.8931   -2.6266 H   0  0  0  0  0
   -0.3574    5.8566    0.5318 H   0  0  0  0  0
    0.9886    6.2800    1.5558 H   0  0  0  0  0
    0.1356    7.5177   -1.0847 H   0  0  0  0  0
    0.5516    8.2707    0.4486 H   0  0  0  0  0
    1.9399    9.9079   -0.7128 H   0  0  0  0  0
    1.4849    9.1718   -2.2521 H   0  0  0  0  0
    4.3764    9.2507   -1.2412 H   0  0  0  0  0
    3.1054    9.1334   -4.1127 H   0  0  0  0  0
    4.8826    9.0711   -3.7283 H   0  0  0  0  0
    4.7079   11.3134   -2.5947 H   0  0  0  0  0
    2.9296   11.3700   -2.9725 H   0  0  0  0  0
    0.4700    3.6873    1.5887 H   0  0  0  0  0
    4.4059    4.3370    1.7161 H   0  0  0  0  0
    3.9558    5.7209    2.6858 H   0  0  0  0  0
    3.0602    6.8987    1.0552 H   0  0  0  0  0
    4.4407    6.2623    0.2790 H   0  0  0  0  0
    2.4472    4.0835   -2.6186 H   0  0  0  0  0
    1.0596    2.9921   -3.9192 H   0  0  0  0  0
   -0.6219    5.2038   -5.2639 H   0  0  0  0  0
   -2.1505    4.0428   -6.9089 H   0  0  0  0  0
   -2.3506    2.5418   -8.8514 H   0  0  0  0  0
    1.6005    0.9700   -8.0388 H   0  0  0  0  0
    1.7996    2.4705   -6.1115 H   0  0  0  0  0
    6.0434    3.8271   -2.2076 H   0  0  0  0  0
    5.9180    1.5324   -1.2860 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 57  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 38 39  2  0  0  0
 38 69  1  0  0  0
 39 70  1  0  0  0
M  CHG  2  35   1  37  -1
M  END

>  <Chemical Name>
N-CPM-CACO

>  <PubChem CID>
57340106

>  <Formula>
C30H31N3O6

>  <Molecular Weight>
529.593000

>  <IUPAC Name>
(Z)-N-[(7aR)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl]-3-(4-nitrophenyl)prop-2-enamide

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)NC(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-])C=C1

>  <Isomeric SMILES>
COC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)NC(=O)/C=C\C7=CC=C(C=C7)[N+](=O)[O-])C=C1

>  <InChI Std. ID>
InChI=1S/C30H31N3O6/c1-38-23-10-7-20-16-24-30(31-25(35)11-6-18-4-8-21(9-5-18)33(36)37)13-12-22(34)28-29(30,26(20)27(23)39-28)14-15-32(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,31,35)/b11-6-/t24?,28-,29?,30?/m0/s1

>  <InChI Key>
HIVXXDSZTCJSFW-IWRUZLQFSA-N

