NP-MRD: Showing NP-Card for 3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid (NP0235924)

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Record Information

Version

2.0

Created at

2022-09-06 18:41:44 UTC

Updated at

2022-09-06 18:41:45 UTC

NP-MRD ID

NP0235924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220412D          

 63 67  0  0  1  0            999 V2000
    1.8925    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.0737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344   -3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -3.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -2.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -3.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1344   -3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -2.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5686   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -1.2286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0845   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -2.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6653   -2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -2.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -1.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -3.8301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0918   -3.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -4.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -4.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -5.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -4.0566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9912   -4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039   -4.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869   -5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -6.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996   -5.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -2.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4311   -2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100   -2.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264   -3.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437   -1.3119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2848   -0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1391    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670   -0.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.2212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0797    1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    3.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    4.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  4  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 43 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
  3 58  1  0  0  0  0
 58 59  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
M  END

     RDKit          3D

123127  0  0  0  0  0  0  0  0999 V2000
   -2.8520   -1.9406    2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -1.4080    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -2.2602    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.8430   -0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -2.7785    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -2.4672    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -1.6182    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.5246   -0.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    0.4315   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.7808   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    2.7795   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    2.1049   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    1.5175   -1.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    2.5488   -1.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4247    2.5011   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    2.0756    0.0046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5348    0.7030    0.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.0211    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558    0.7883    0.6947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9415    1.4979    2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709    0.1511    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -1.0541    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8098   -1.4244    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7238   -1.4995   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0107   -1.6680    0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248    1.8050   -0.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3590    2.7788   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    3.6879    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.4824    0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    4.8340    0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742    3.7825   -0.6808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6254    4.0321   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    5.0766   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    5.7651   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    6.4959   -2.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    5.7366   -1.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    3.1977    0.3616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3700    4.0122    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    4.9643    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    5.5729    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    5.2103    3.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    6.5247    2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.2614   -0.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9916   -0.7335   -1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    0.5204    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   -0.2649    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -0.8912    1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5406   -3.7580    0.2413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6177   -4.1134   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -5.5700   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1666   -5.9281    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -7.7828    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -2.1579    3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -1.3198    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0345   -2.9874    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4025    2.9409   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    2.2989   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    0.6277   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    2.4069   -3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    1.4843   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    3.3315   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    2.6269    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700    1.3990    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    1.0102    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8332    0.8964    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7352   -1.0714    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7858   -0.9791    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0365    3.4266   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    2.2419   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    5.0640    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    4.8951   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    4.3628   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    3.1620   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    5.7913    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062220412D          

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M  END
> <DATABASE_ID>
NP0235924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4N=C(C=C5N=C1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]2CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1

> <INCHI_KEY>
MYMATQFDUQLSCD-JYAWYCFVSA-N

> <FORMULA>
C45H60N4O14

> <MOLECULAR_WEIGHT>
880.989

> <EXACT_MASS>
880.410602628

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
91.66795568934293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid

> <JCHEM_LOGP>
0.6459510515980811

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.7629896349336875

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.386519138923358

> <JCHEM_PKA_STRONGEST_BASIC>
8.708396748548301

> <JCHEM_POLAR_SURFACE_AREA>
310.21

> <JCHEM_REFRACTIVITY>
225.64510000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       3.533   1.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.686   0.033   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.991   0.851   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.172  -0.138   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.477   0.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.178  -0.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.854  -1.728   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.748  -2.799   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.425  -4.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.228  -5.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.144  -7.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.782  -6.295   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.832  -5.082   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.386  -5.611   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.984  -6.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.935  -4.255   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.795  -2.977   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.845  -1.765   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.399  -2.293   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.024  -0.799   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.874  -2.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.076  -1.297   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.500   0.132   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.450   1.344   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.024   0.348   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.454  -3.832   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.242  -4.782   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.187  -4.207   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.399  -5.156   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.403  -2.682   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.441  -7.150   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.905  -7.044   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.175  -8.666   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.729  -9.195   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.463 -10.712   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.548  -8.206   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.922  -7.572   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.450  -9.019   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.967  -9.284   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.496 -10.731   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.507 -11.912   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.013 -10.997   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.949  -3.966   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.005  -5.505   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.486  -4.072   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.162  -5.455   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.699  -5.561   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.303  -6.733   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.215  -2.449   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.598  -1.772   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.704  -0.236   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.087   0.441   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.193   1.977   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.365  -0.419   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.103   2.174   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.047   3.713   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.628   2.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.566   2.280   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.749   3.585   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.470   4.945   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.653   6.250   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.114   6.195   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.374   7.611   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   43                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   31                                             
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2   19                                                  
CONECT   19   18   20   21   26                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   16   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   14   32   33   37                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   12   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    9   44   45   49                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   43    7   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55    5   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55    3   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₀N₄O₁₄

Average Mass

880.9890 Da

Monoisotopic Mass

880.41060 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4N=C(C=C5N=C1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]2CCC(O)=O

InChI Identifier

InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1

InChI Key

MYMATQFDUQLSCD-JYAWYCFVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clostridium tetanomorphum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid (NP0235924)

MOL for NP0235924 (3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)

3D MOL for NP0235924 (3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)

3D SDF for NP0235924 (3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)

3D-SDF for NP0235924 (3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)

PDB for NP0235924 (3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)

3D PDB for NP0235924 (3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)

SMILES for NP0235924 (3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)

INCHI for NP0235924 (3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)

Structure for NP0235924 (3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)

3D Structure for NP0235924 (3-[(1r,2r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)