NP-MRD: Showing NP-Card for 15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate (NP0185341)

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Record Information

Version

2.0

Created at

2022-09-04 00:43:09 UTC

Updated at

2022-09-04 00:43:09 UTC

NP-MRD ID

NP0185341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate

Description

15-[5-(1,2-Dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-7-yl 2-(methylamino)benzoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. 15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate is found in Feroniella lucida and Raulinoa echinata. 15-[5-(1,2-Dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-7-yl 2-(methylamino)benzoate is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508482D          

 47 53  0  0  0  0            999 V2000
    7.7101    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0191   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    2.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -0.9169    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 22 39  1  0  0  0  0
 17 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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   10.9034    0.2885   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4780    0.2324   -1.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932   -0.3376   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9236   -0.8508    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238   -1.4193    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1761   -1.4882    2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -0.9903    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -0.4013    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990    0.0954   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    0.6369   -1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718   -0.0387   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    0.4048   -1.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2776   -0.7028   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -1.4428   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.5388    0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8556   -0.7147    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -0.9431    0.7990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0618   -1.3845   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -1.0293   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -0.8589    0.5097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9668   -1.7716    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -0.3077    1.6582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5895    0.5806    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    0.9683    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   -0.3031    0.5192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4269   -0.1172   -0.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7254    0.6771   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217    0.3594   -1.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9047    0.9027   -1.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5653    0.4192   -2.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342    0.4713   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1802    0.9197   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4303    1.1711    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8335   -0.9151   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212   -1.0102   -1.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -1.3621   -1.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5097   -1.9367   -2.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.2909   -2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    0.0387    1.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1992   -0.0625    3.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    1.4741    1.2725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6317    1.9566    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    1.8239    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    0.8744    0.0828 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3226    1.4032   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    2.4930   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    2.0746    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4190    0.7438   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3351   -0.7276   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0933    0.8922   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647    0.6121   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823   -0.7934    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287   -1.8105    2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8524   -1.9437    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6313    0.8497   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -1.4390   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.3101   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -2.2243   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -2.0278   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -1.3832    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.2413    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -1.2668    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -1.8592    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -0.9429   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -2.5028   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -1.8005   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -0.1024   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -2.5489    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -2.1150    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -0.0093    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    1.4974    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    1.8480    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    1.1247    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055   -1.0001    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808    0.4350   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049    1.7249   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    0.1347    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9571    0.8076   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813    1.9912   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6005    0.2786   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7836    1.0161    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0650    1.9339   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1477   -1.0955    3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    0.4761    3.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2282    2.8043   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5127    2.8448    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    0.8903   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    2.0403   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    2.7070   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    3.3868   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    2.6694    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    1.3605    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    2.7999    0.0329 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
  8  3  1  0
 45 12  1  0
 44 15  1  0
 39 17  1  0
 22 20  1  0
 36 26  1  0
 25 20  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
 12 56  1  6
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  1
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  1
 26 76  1  6
 27 77  1  0
 27 78  1  0
 28 79  1  6
 36 89  1  1
 38 90  1  0
 38 91  1  0
 38 92  1  0
 29 80  1  6
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  1
 42 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  6
 46101  1  0
 46102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
M  END


  Mrv1533004241508482D          

 47 53  0  0  0  0            999 V2000
    7.7101    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0191   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    2.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -0.9169    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 22 39  1  0  0  0  0
 17 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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1=CC=CC=C1C(=O)OC1CCC2(C)C3CCC45CC4(CCC5C4CC(OC4OC)C(O)C(C)(C)O)C3(C)C(O)CC2C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H59NO7/c1-34(2)28-20-29(41)37(6)27(36(28,5)16-15-30(34)47-32(43)22-11-9-10-12-25(22)40-7)14-17-38-21-39(37,38)18-13-24(38)23-19-26(46-33(23)45-8)31(42)35(3,4)44/h9-12,23-24,26-31,33,40-42,44H,13-21H2,1-8H3

> <INCHI_KEY>
YERUMUXLLQMXCB-UHFFFAOYSA-N

> <FORMULA>
C39H59NO7

> <MOLECULAR_WEIGHT>
653.901

> <EXACT_MASS>
653.429153244

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.22371376209624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.687117385333334

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.099421308468777

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.050987922714146

> <JCHEM_PKA_STRONGEST_BASIC>
2.1340524850692106

> <JCHEM_POLAR_SURFACE_AREA>
117.48000000000002

> <JCHEM_REFRACTIVITY>
181.45150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      14.392   2.311   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      13.399   1.134   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.923  -0.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.439  -0.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.962  -2.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.969  -3.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.453  -2.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.930  -1.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.414  -1.221   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.421  -2.398   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.891   0.228   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.375   0.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.852   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.336   2.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.343   1.041   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.820   2.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.827   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.304   2.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.788   3.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.795   1.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.311   1.583   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.318   0.406   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.102  -0.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.172   0.325   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.256   1.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.689   3.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.229   2.970   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.752   4.418   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.536   5.364   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.261   4.499   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.187   5.023   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.458   6.539   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.231   4.846   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.600   6.342   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.341   3.779   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.452   2.712   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.409   4.890   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.274   2.669   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.841  -1.043   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.365  -2.491   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.873  -1.585   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.866  -0.407   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.382  -0.678   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.164  -2.203   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.524  -1.712   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   44                                             
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   25                                             
CONECT   21   20   22                                                       
CONECT   22   21   20   23   39                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   22   17   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   15   45                                                  
CONECT   45   44   12   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
15-[5-(1,2-Dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0,.0,.0,]octadecan-7-yl 2-(methylamino)benzoic acid	Generator
15-[5-(1,2-Dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoic acid	Generator

Chemical Formula

C₃₉H₅₉NO₇

Average Mass

653.9010 Da

Monoisotopic Mass

653.42915 Da

IUPAC Name

15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate

Traditional Name

15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate

CAS Registry Number

Not Available

SMILES

CNC1=CC=CC=C1C(=O)OC1CCC2(C)C3CCC45CC4(CCC5C4CC(OC4OC)C(O)C(C)(C)O)C3(C)C(O)CC2C1(C)C

InChI Identifier

InChI=1S/C39H59NO7/c1-34(2)28-20-29(41)37(6)27(36(28,5)16-15-30(34)47-32(43)22-11-9-10-12-25(22)40-7)14-17-38-21-39(37,38)18-13-24(38)23-19-26(46-33(23)45-8)31(42)35(3,4)44/h9-12,23-24,26-31,33,40-42,44H,13-21H2,1-8H3

InChI Key

YERUMUXLLQMXCB-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
Feroniella lucida	LOTUS Database	35616633
Raulinoa echinata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Vinylogous amide
Tetrahydrofuran
Tertiary alcohol
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Secondary amine
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.96	ALOGPS
logP	5.69	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.48 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	181.45 m³·mol⁻¹	ChemAxon
Polarizability	76.22 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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 15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate (NP0185341)

MOL for NP0185341 (15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

3D MOL for NP0185341 (15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

3D SDF for NP0185341 (15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

3D-SDF for NP0185341 (15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

PDB for NP0185341 (15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

3D PDB for NP0185341 (15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

SMILES for NP0185341 (15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

INCHI for NP0185341 (15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

Structure for NP0185341 (15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)

3D Structure for NP0185341 (15-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 2-(methylamino)benzoate)