NP-MRD: Showing NP-Card for 12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone (NP0160256)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 18:10:02 UTC

Updated at

2022-09-02 18:10:02 UTC

NP-MRD ID

NP0160256

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220102D          

 53 57  0  0  0  0            999 V2000
    3.0282   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    2.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    3.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    3.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542    4.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5944    3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626    3.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    4.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    5.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    6.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    6.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    6.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    7.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    8.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    8.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    8.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9867    7.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    5.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    6.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    5.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    5.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    6.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    7.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    4.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    4.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    4.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    3.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 24 16  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 35 27  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -6.1473    2.3044   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    1.2624   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    0.7757   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    1.9009    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    0.7452    0.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5750    1.1048    0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    0.9450    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.0813    1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    2.1557    2.3018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3077    2.8969    2.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    4.1079    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    4.3857    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    3.0682    1.4828 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    2.7366    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    3.4163    0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    1.6357   -0.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9243    2.3343   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    3.2468   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    2.7652   -2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    3.5704   -2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    4.9024   -2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    5.4062   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    4.5870   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.7374   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    0.1867    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741    0.6770   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -1.2419    0.6205 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9674   -1.1212    2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338   -0.4582    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    0.8953    2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769    1.5512    2.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    0.8349    3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861   -0.5240    2.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -1.1749    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -1.9973    0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -2.9678   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -4.3542    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -2.7614   -0.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1968   -3.5156   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -3.2754   -2.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -3.5607   -2.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -4.2271   -3.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -3.0881    0.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -3.3188    1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -3.2171    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -4.1748    1.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -2.3760   -0.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6972   -3.2514   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709   -3.6952    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -2.6055    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -1.6697    0.6184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -0.3204    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    0.0379    2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067    3.0236   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0782    1.8061   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2858    2.8286    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    0.3676    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    0.7724   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    1.5405   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -0.2224   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    2.6136   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    2.3470    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.4310   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.8825    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    3.3268    3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    2.3089    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    4.9365    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    3.7839    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    5.1674    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    4.6805    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.1351   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    1.5320   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    2.9047   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.7110   -2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.1612   -3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    5.5600   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    6.4579   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    5.0391   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    0.6406   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344   -1.6486    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -0.5365    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -2.1545    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    1.4558    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    2.6219    3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    1.3535    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5182   -1.0905    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -2.2561    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -4.8490    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -1.6681   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -4.6242   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -3.5319   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -2.2510   -3.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.8691   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -4.6211   -2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -3.4655   -4.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -5.2514   -3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -4.3242   -4.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -3.9038   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -2.9159    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -2.9290    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   -4.4342    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -1.7313   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -2.5925   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -4.0930   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743   -3.8122   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -4.7047    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -2.9798    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -2.1254    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 38 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52  5  1  0
 13  9  1  0
 23 18  1  0
 34 29  1  0
 51 47  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  6
  9 64  1  1
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 16 71  1  6
 17 72  1  0
 17 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 26 79  1  0
 27 80  1  6
 28 81  1  0
 28 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  0
 37 88  1  0
 38 89  1  6
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 47102  1  6
 48103  1  0
 48104  1  0
 49105  1  0
 49106  1  0
 50107  1  0
 50108  1  0
M  END


  Mrv1652309022220102D          

 53 57  0  0  0  0            999 V2000
    3.0282   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    2.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    3.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    3.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542    4.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5944    3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626    3.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    4.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    5.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    6.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    6.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    6.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    7.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    8.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    8.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    8.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9867    7.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    5.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    6.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    5.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    5.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    6.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    7.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    4.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    4.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    4.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    3.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 24 16  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 35 27  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0160256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1OC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CC(C)C)N(C)C(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H55N5O7/c1-26(2)22-34-37(48)42-30(24-28-14-8-6-9-15-28)36(47)43-31(25-29-16-10-7-11-17-29)38(49)46-21-13-19-33(46)41(52)53-35(23-27(3)4)40(51)45-20-12-18-32(45)39(50)44(34)5/h6-11,14-17,26-27,30-35H,12-13,18-25H2,1-5H3,(H,42,48)(H,43,47)

> <INCHI_KEY>
GWGKNTICBPKKKW-UHFFFAOYSA-N

> <FORMULA>
C41H55N5O7

> <MOLECULAR_WEIGHT>
729.919

> <EXACT_MASS>
729.410149131

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.96974746666224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0^{6,10}]tetracosa-13,16-diene-2,5,11,20-tetrone

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.742051794454314

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.157275268627754

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8486803756019596

> <JCHEM_PKA_STRONGEST_BASIC>
5.057502069640061

> <JCHEM_POLAR_SURFACE_AREA>
152.41

> <JCHEM_REFRACTIVITY>
199.7381000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0^{6,10}]tetracosa-13,16-diene-2,5,11,20-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.653  -0.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.585   1.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.219   1.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.884   1.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.817   3.509   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.116   4.337   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.482   3.626   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.549   2.087   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.781   4.453   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.265   4.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.114   5.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.061   6.106   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.713   5.992   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.012   6.819   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.378   6.108   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.945   8.358   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.244   9.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.610   8.474   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.908   9.302   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.274   8.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.342   7.052   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.043   6.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.677   6.936   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      10.579   9.069   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.512  10.607   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.810  11.435   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.146  11.318   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.078  12.857   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.377  13.684   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.310  15.223   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.609  16.050   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.975  15.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.042  13.801   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.743  12.973   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       7.847  10.491   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.481  11.202   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.413  12.740   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.182  10.374   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.816  11.085   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.749  12.624   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.383  13.335   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.047  13.451   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       5.249   8.836   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       6.615   8.125   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.950   8.008   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.584   8.719   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.018   6.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.919   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.606   4.012   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.917   4.287   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       5.384   5.759   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       5.451   4.220   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.152   3.393   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   47   52                                                  
CONECT   52   51    5   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₅N₅O₇

Average Mass

729.9190 Da

Monoisotopic Mass

729.41015 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC1OC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CC(C)C)N(C)C(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C41H55N5O7/c1-26(2)22-34-37(48)42-30(24-28-14-8-6-9-15-28)36(47)43-31(25-29-16-10-7-11-17-29)38(49)46-21-13-19-33(46)41(52)53-35(23-27(3)4)40(51)45-20-12-18-32(45)39(50)44(34)5/h6-11,14-17,26-27,30-35H,12-13,18-25H2,1-5H3,(H,42,48)(H,43,47)

InChI Key

GWGKNTICBPKKKW-UHFFFAOYSA-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

Not Available

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
logP	3.61	ALOGPS
logS	-5	ALOGPS

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone (NP0160256)

MOL for NP0160256 (12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone)

3D MOL for NP0160256 (12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone)

3D SDF for NP0160256 (12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone)

3D-SDF for NP0160256 (12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone)

PDB for NP0160256 (12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone)

3D PDB for NP0160256 (12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone)

SMILES for NP0160256 (12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone)

INCHI for NP0160256 (12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone)

Structure for NP0160256 (12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone)

3D Structure for NP0160256 (12,15-dibenzyl-14,17-dihydroxy-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16-diene-2,5,11,20-tetrone)