NP-MRD: Showing NP-Card for methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate (NP0208032)

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Record Information

Version

2.0

Created at

2022-09-05 04:52:45 UTC

Updated at

2022-09-05 04:52:45 UTC

NP-MRD ID

NP0208032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206522D          

 55 58  0  0  1  0            999 V2000
   12.8064    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3779    1.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5531    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1569    2.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    1.1757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7801    0.6353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3894    1.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2543   -0.0601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9936    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5179   -0.8529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3290   -0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5568   -1.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3785   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707   -2.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9738   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3946   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6797   -4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0051   -5.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8729   -4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017   -5.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0315   -4.5113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685   -4.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5457   -3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0267   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443   -1.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1625   -1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802   -1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631   -2.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -3.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313   -5.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -3.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -4.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -3.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841   -1.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0301   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170    1.0509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1184    1.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169    1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    1.4564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3919    2.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984    1.6059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4721    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3409    1.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5516    2.3075    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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  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
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 30 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  6  0  0  0
 47 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  1  0  0  0
M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
    6.5988   -2.4125   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266   -2.2878   -1.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -1.0259   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -0.0836   -0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -0.9337   -1.5514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5683    0.3849   -1.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5570    1.0026   -2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4032   -0.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0538    2.3971   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    2.1993    0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8015    1.5322    1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    2.6874   -0.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0054    3.8380   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    2.9813    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982    4.1604    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    5.3426    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    5.7008    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    7.0539   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    4.9336    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    5.6537    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    3.8381   -0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    2.4154   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    1.6317    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.9282    1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    0.1869    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -0.3355    1.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -0.2888    2.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420   -0.7883    4.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    0.2283    2.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -0.4194   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    0.4253   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    1.8379   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.5406   -2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.0989   -2.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    0.6956   -3.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -1.5145   -3.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -1.9740   -4.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774   -2.3294   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -3.7342   -2.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -4.5478   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -3.9517   -0.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -2.9169    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -1.8551   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -3.1226    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -3.7897    2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -2.8950    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -2.8265    1.9280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9212   -3.9156    2.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -1.6358    2.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -2.9908    0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2491   -4.3334    0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918   -2.0904    0.4200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2162   -2.5448    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -2.1066   -1.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3151   -2.2702   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -2.2624   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -1.6284   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402   -3.3902   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -1.1998   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.1668   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    0.2287   -3.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.8560    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742    2.1013   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    2.5466   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    3.4406   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594    3.1229    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    1.2428    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    1.8648   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    4.1024   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    3.4487   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    4.6832   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    2.1052    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    4.1559    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    6.1162    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    7.6863   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    6.9691   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    7.5838   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    6.5935    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603    2.5777    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    2.1372    2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    0.9844    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -1.6670    4.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.0014    4.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -1.0248    4.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    2.5720   -3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.8008   -5.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -3.0265   -4.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.3790   -4.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -4.4965   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -5.5881   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577   -3.0924    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -4.7113    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -4.0572    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -2.6847    3.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -3.5315    3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -4.4895    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -4.6444    3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -1.6305    3.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.7595   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -4.3972   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -1.1096    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -3.5608    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -2.4585    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -1.7786    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -2.9964   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -2.8982   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  1  1
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54  5  1  0
 32 22  1  0
 43 38  1  0
 43 30  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  5 59  1  6
  6 60  1  1
  7 61  1  0
  8 62  1  1
  9 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  1
 11 67  1  0
 12 68  1  6
 13 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 15 73  1  0
 16 74  1  0
 18 75  1  0
 18 76  1  0
 18 77  1  0
 20 78  1  0
 24 79  1  0
 24 80  1  0
 24 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 40 89  1  0
 40 90  1  0
 45 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
 48 95  1  0
 48 96  1  0
 48 97  1  0
 49 98  1  0
 50 99  1  6
 51100  1  0
 52101  1  1
 53102  1  0
 53103  1  0
 53104  1  0
 54105  1  1
 55106  1  0
M  END


  Mrv1652309052206522D          

 55 58  0  0  1  0            999 V2000
   12.8064    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3779    1.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5531    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1569    2.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    1.1757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7801    0.6353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3894    1.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2543   -0.0601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9936    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5179   -0.8529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3290   -0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5568   -1.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3785   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707   -2.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9738   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3946   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6797   -4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0051   -5.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8729   -4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017   -5.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0315   -4.5113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685   -4.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5457   -3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0267   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443   -1.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1625   -1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802   -1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631   -2.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -3.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313   -5.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -3.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -4.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -3.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841   -1.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0301   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170    1.0509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1184    1.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169    1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    1.4564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3919    2.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984    1.6059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4721    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3409    1.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5516    2.3075    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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  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
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 30 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  6  0  0  0
 47 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0208032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1[C@H](O)[C@@H](C)[C@H](O)[C@H](C)\C=C/C=C(C)\C(O)=NC2=C(C)C(OC(C)=O)=C3C(=C2O)C(=O)C(C)=C2OCOC(=C32)\C(C)=C\[C@](C)(O)[C@H](O)[C@@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13-,18-14+/t16-,20+,22+,27-,29-,30-,32-,37-,40+/m1/s1

> <INCHI_KEY>
JDECNKBYILMOLE-ABUWNFDVSA-N

> <FORMULA>
C40H51NO14

> <MOLECULAR_WEIGHT>
769.841

> <EXACT_MASS>
769.330955326

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
79.84958306512871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (7E,9Z,11R,12R,13S,14R,15R,16R,17S,18R,19S,20E)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1^{4,29}.0^{26,30}]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate

> <JCHEM_LOGP>
2.0893755739873696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.571321391028707

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8534787833341451

> <JCHEM_PKA_STRONGEST_BASIC>
15.42762299471044

> <JCHEM_POLAR_SURFACE_AREA>
242.09999999999994

> <JCHEM_REFRACTIVITY>
206.12100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (7E,9Z,11R,12R,13S,14R,15R,16R,17S,18R,19S,20E)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1^{4,29}.0^{26,30}]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      23.905   4.792   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.105   3.476   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      21.566   3.511   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.826   4.861   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      20.766   2.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.990   1.186   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.127   2.224   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.875  -0.112   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.255   0.571   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.367  -1.592   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      24.881  -1.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      23.439  -3.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.973  -3.282   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.092  -4.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.351  -6.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.270  -7.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.935  -7.936   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.543  -9.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.429  -8.353   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.670  -9.874   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      16.859  -8.421   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      15.435  -7.708   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.952  -6.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.470  -5.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.983  -5.023   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.576  -3.602   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.103  -3.405   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.696  -1.983   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.038  -4.629   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.410  -5.190   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.882  -6.686   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.880  -7.920   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.312  -9.351   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.342  -6.927   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.806  -8.370   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.342  -5.752   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.828  -6.032   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.860  -4.285   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.677  -3.264   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.963  -1.755   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.424  -1.260   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.651  -2.249   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.382  -3.885   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.562  -0.896   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.990  -1.475   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.845   0.677   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.778   1.962   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.288   2.348   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.591   3.490   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      16.174   2.719   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.665   4.172   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.730   2.998   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.681   4.537   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.303   2.818   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      19.696   4.307   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   54                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   43                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   22   33                                                  
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   38   30                                                  
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    5   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₁NO₁₄

Average Mass

769.8410 Da

Monoisotopic Mass

769.33096 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1[C@H](O)[C@@H](C)[C@H](O)[C@H](C)\C=C/C=C(C)\C(O)=NC2=C(C)C(OC(C)=O)=C3C(=C2O)C(=O)C(C)=C2OCOC(=C32)\C(C)=C\[C@](C)(O)[C@H](O)[C@@H](C)[C@H]1O

InChI Identifier

InChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13-,18-14+/t16-,20+,22+,27-,29-,30-,32-,37-,40+/m1/s1

InChI Key

JDECNKBYILMOLE-ABUWNFDVSA-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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate (NP0208032)

MOL for NP0208032 (methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate)

3D MOL for NP0208032 (methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate)

3D SDF for NP0208032 (methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate)

3D-SDF for NP0208032 (methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate)

PDB for NP0208032 (methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate)

3D PDB for NP0208032 (methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate)

SMILES for NP0208032 (methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate)

INCHI for NP0208032 (methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate)

Structure for NP0208032 (methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate)

3D Structure for NP0208032 (methyl (7e,9z,11r,12r,13s,14r,15r,16r,17s,18r,19s,20e)-2-(acetyloxy)-6,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-28-oxo-23,25-dioxa-5-azatetracyclo[20.7.1.1⁴,²⁹.0²⁶,³⁰]hentriaconta-1,3,5,7,9,20,22(30),26,29(31)-nonaene-15-carboxylate)