NP-MRD: Showing NP-Card for methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate (NP0195571)

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Record Information

Version

2.0

Created at

2022-09-04 13:27:31 UTC

Updated at

2022-09-04 13:27:31 UTC

NP-MRD ID

NP0195571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate

Description

Methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(C-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(N-methylformamido)-13-oxooctadeca-2,17-dienoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate is found in Penares nux. Methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(C-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(N-methylformamido)-13-oxooctadeca-2,17-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501502D          

 69 70  0  0  0  0            999 V2000
    9.1900   -4.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159   -4.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908   -3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167   -2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678   -3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937   -2.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012   -3.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -2.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -3.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -3.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -0.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -2.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.9891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197   -1.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -3.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -4.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -4.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -4.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669   -4.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439   -4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -5.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -6.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2912   -6.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673   -7.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414   -8.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -3.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -4.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3398   -2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4147   -2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138   -3.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7628   -3.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4369   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3620   -4.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1858   -3.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2607   -2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8599   -3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7850   -4.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4591   -4.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6089   -3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6838   -2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2830   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   -3.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7060   -3.9360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6311   -4.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4550   -3.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1290   -4.0657    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
  3  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 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
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 64 62  1  4  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  2  0  0  0  0
M  END

     RDKit          3D

144145  0  0  0  0  0  0  0  0999 V2000
   -3.0159  -10.1330   -1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -8.8190   -1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -8.6410   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -9.6976   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -7.3231   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -6.1962   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -4.8892   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -4.1224    0.6883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1017   -4.1999    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -4.9810    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -2.7915    1.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0888   -2.3265    2.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -1.7502    0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6290   -0.7971   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    0.0208   -0.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5435    0.8285    0.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    2.1693    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -0.6548   -0.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3215   -1.5066   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192    0.2578   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    1.1975   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6771    2.0829   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    2.9838   -1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7418    1.9321   -0.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4785    0.6127   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7707    3.0093   -0.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4874    3.1452   -1.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5203    4.4558   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7749    2.7939    1.0137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0437    2.8940    2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9278    3.6748    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3677    4.5382    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5207    5.3344    1.5553 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2462    5.2106    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9599    6.2472    2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3205    6.3444    3.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -2.3041   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -2.7953   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -2.6954   -0.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2755   -1.2819   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222   -1.1589   -0.2822 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6238   -1.7642   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    0.2719    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665    0.4634    0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4051    0.0885   -0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    1.8981    1.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4354    2.8913   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8097    2.0784    1.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8665    1.2629    3.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8545    2.0363    4.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0720    2.0096    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    0.9331    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9201    1.3483    0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8329    2.6209   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7474    3.4683   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9342    3.1140   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4520    4.1824   -2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6702    5.2110   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9442    6.5586   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0657    7.6437   -2.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6976    3.0478    0.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -3.5277   -1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1012   -5.5084   -1.8825 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -4.9608    0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125  -10.5087   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370  -10.1778   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232  -10.7927   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -7.2677    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -6.2766   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -5.0743    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -4.3912   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -4.8076    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261501502D          

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M  END
> <DATABASE_ID>
NP0195571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC(OC(=O)CC(CC(C)CC(O)C(C)C(OC)C1=COC(=N1)C1=COC(=N1)C(N)=O)OC(N)=O)C(C)C(CC=CC(=O)OC)OC)C(C)CCC(=O)C(C)C(OC)C(C)C=CN(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H75N5O16/c1-27(21-37(56)31(5)44(65-12)34-24-66-46(51-34)35-25-67-47(52-35)45(49)59)20-33(68-48(50)60)22-42(58)69-40(32(6)38(61-8)14-13-15-41(57)63-10)23-39(62-9)28(2)16-17-36(55)30(4)43(64-11)29(3)18-19-53(7)26-54/h13,15,18-19,24-33,37-40,43-44,56H,14,16-17,20-23H2,1-12H3,(H2,49,59)(H2,50,60)

> <INCHI_KEY>
ZBPDIZGDFWNENK-UHFFFAOYSA-N

> <FORMULA>
C48H75N5O16

> <MOLECULAR_WEIGHT>
978.147

> <EXACT_MASS>
977.520881355

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
104.87395488881796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-3-(carbamoyloxy)-7-hydroxy-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(N-methylformamido)-13-oxooctadeca-2,17-dienoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.6904860830000015

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.637868640770577

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84998468758823

> <JCHEM_PKA_STRONGEST_BASIC>
-1.711627844262241

> <JCHEM_POLAR_SURFACE_AREA>
294.6

> <JCHEM_REFRACTIVITY>
261.4818000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-3-(carbamoyloxy)-7-hydroxy-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(N-methylformamido)-13-oxooctadeca-2,17-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      17.155  -8.558   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.896  -7.670   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.036  -6.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.778  -5.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.380  -5.894   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.122  -5.006   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.723  -5.652   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.709  -6.811   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.465  -4.764   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.067  -5.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.809  -4.522   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.411  -5.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.271  -6.701   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.153  -4.280   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.754  -4.926   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.615  -6.459   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.496  -4.038   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.636  -2.504   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.098  -4.683   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.042  -6.217   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.440  -6.863   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.160  -3.796   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.181  -2.256   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.653  -1.800   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.540  -3.058   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.618  -4.292   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.080  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.968  -4.338   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.439  -3.882   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.460  -2.342   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -6.003  -1.846   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -8.719  -1.455   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.579   0.079   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0     -10.117  -2.100   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       7.927  -6.944   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.529  -7.589   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.389  -9.123   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       4.989  -7.611   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      13.240  -7.428   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.498  -8.316   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.842  -8.074   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.702  -9.607   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.960 -10.495   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.821 -12.029   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.079 -12.917   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.477 -12.271   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.939 -14.450   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.197 -15.338   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.584  -7.186   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.186  -7.831   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.434  -5.491   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.574  -3.957   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.692  -6.379   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.091  -5.733   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.349  -6.621   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      21.209  -8.154   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      22.747  -5.975   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.887  -4.441   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.005  -6.863   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      23.865  -8.396   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      25.124  -9.284   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.403  -6.217   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      25.543  -4.683   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      26.662  -7.105   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      28.060  -6.459   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      29.318  -7.347   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      29.178  -8.881   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      30.716  -6.701   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      31.974  -7.589   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   27                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   10   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    5   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   41   50                                                       
CONECT   50   49                                                            
CONECT   51    3   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  140    0
END

View in JSmol

Synonyms

Value	Source
Methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(C-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(N-methylformamido)-13-oxooctadeca-2,17-dienoic acid	Generator

Chemical Formula

C₄₈H₇₅N₅O₁₆

Average Mass

978.1470 Da

Monoisotopic Mass

977.52088 Da

IUPAC Name

methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-3-(carbamoyloxy)-7-hydroxy-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(N-methylformamido)-13-oxooctadeca-2,17-dienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(CC(OC(=O)CC(CC(C)CC(O)C(C)C(OC)C1=COC(=N1)C1=COC(=N1)C(N)=O)OC(N)=O)C(C)C(CC=CC(=O)OC)OC)C(C)CCC(=O)C(C)C(OC)C(C)C=CN(C)C=O

InChI Identifier

InChI=1S/C48H75N5O16/c1-27(21-37(56)31(5)44(65-12)34-24-66-46(51-34)35-25-67-47(52-35)45(49)59)20-33(68-48(50)60)22-42(58)69-40(32(6)38(61-8)14-13-15-41(57)63-10)23-39(62-9)28(2)16-17-36(55)30(4)43(64-11)29(3)18-19-53(7)26-54/h13,15,18-19,24-33,37-40,43-44,56H,14,16-17,20-23H2,1-12H3,(H2,49,59)(H2,50,60)

InChI Key

ZBPDIZGDFWNENK-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

Species Name	Source	Reference
Penares nux	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Octadecanoid
2-heteroaryl carboxamide
2,4-disubstituted 1,3-oxazole
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Azole
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary carboxylic acid amide
Heteroaromatic compound
Oxazole
Carboxylic acid ester
Carboxamide group
Ketone
Secondary alcohol
Primary carboxylic acid amide
Carboximidic acid derivative
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Imine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.88	ALOGPS
logP	3.69	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	294.6 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	261.48 m³·mol⁻¹	ChemAxon
Polarizability	104.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate (NP0195571)

MOL for NP0195571 (methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate)

3D MOL for NP0195571 (methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate)

3D SDF for NP0195571 (methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate)

3D-SDF for NP0195571 (methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate)

PDB for NP0195571 (methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate)

3D PDB for NP0195571 (methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate)

SMILES for NP0195571 (methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate)

INCHI for NP0195571 (methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate)

Structure for NP0195571 (methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate)

3D Structure for NP0195571 (methyl 7-({9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-7-hydroxy-3-(c-hydroxycarbonimidoyloxy)-9-methoxy-5,8-dimethylnonanoyl}oxy)-5,9,15-trimethoxy-6,10,14,16-tetramethyl-18-(n-methylformamido)-13-oxooctadeca-2,17-dienoate)