NP-MRD: Showing NP-Card for methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate (NP0183091)

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Record Information

Version

2.0

Created at

2022-09-03 21:56:09 UTC

Updated at

2022-09-03 21:56:10 UTC

NP-MRD ID

NP0183091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate

Description

Methyl 27-chloro-2,4-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]Hentriaconta-5,23-diene-8-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate is found in Lobophytum pauciflorum. Methyl 27-chloro-2,4-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]Hentriaconta-5,23-diene-8-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503172D          

 50 53  0  0  0  0            999 V2000
    5.5114    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    0.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -0.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458   -0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6662    0.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968   -0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9191   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108   -1.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068   -2.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744   -3.9677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -2.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -4.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -3.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -2.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    0.9926    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
  3  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
  8  9  1  0  0  0  0
  9 10  1  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  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
 26 27  1  4  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  5 48  1  0  0  0  0
 25 49  1  0  0  0  0
  7 50  1  0  0  0  0
M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
   -3.4148   -3.2248   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -2.1282   -1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -1.4964   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -1.9390    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -0.3197   -0.7465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7624    0.7908   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    0.3089   -2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -0.2596   -3.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    0.3954   -1.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2663    0.2296   -2.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7070    0.1809   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9715   -0.9545   -3.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    1.6923   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334    1.5523   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8399    2.2307   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.6644    1.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1841    0.0117    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    1.5190    2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    0.7635    3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    0.1698    3.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644    1.1589    3.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2213    0.7466    3.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    1.3624    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.2164    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    2.1492    1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.1040    0.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2514    0.3412    0.2386 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4055    1.5104   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.8659   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    2.1453   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    2.0652   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    1.1520   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466    1.2975   -1.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6252    2.9425   -2.1098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5503    1.0312   -0.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9498    2.3762    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778    0.1508   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -0.7797    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   -0.9049    0.7431 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5273    0.4168    0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816   -1.4158    1.8343 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3930   -0.8866    3.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -2.7923    1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.8893    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -1.5574    0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6287   -2.8903    0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -0.9208   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -1.5139   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -2.8150   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -0.8831   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -4.0722   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -3.4969    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -2.8932   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    1.2327   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    1.6705   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -0.4020   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    1.1350   -3.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2424    1.1318   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -0.2162   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2870   -0.5689   -3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -0.6895   -4.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -1.8167   -3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449   -1.3522   -4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713    2.1319   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    2.4800   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -0.1244    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9858    0.5032    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474   -1.0378    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732   -0.0064    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    2.3668    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4013    2.0187    2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    1.4576    4.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548   -0.0636    3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -0.3741    4.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -0.5688    2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.1130    3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    1.6801    4.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.0433    3.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    0.4435    4.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    0.7080    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    2.4248    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.7891    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    0.6542    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    2.2095   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    3.0022   -3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    1.2084   -3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    2.4156   -3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    2.0828    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    3.1110   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    1.4994   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.1041   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    0.5978   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    3.1073    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.2631    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    2.7437   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751    0.6886    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -0.4222   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556   -1.7545    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658   -0.2998    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -1.5509   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.9130    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -1.5083    3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    0.1722    3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767   -3.1654    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -1.0836    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.1932    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -1.6756   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -2.8634    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -2.7822   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -3.6541   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -3.0061   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.0557   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -1.6244   -2.4548 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
  5  3  1  1
  5 50  1  0
 50 48  1  0
 48 49  1  0
 48 47  2  0
 47 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  1
 41 44  1  0
 44 45  1  0
 45 46  1  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 23 21  1  0
 21 22  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
 26  5  1  0
  6  5  1  0
 45 47  1  0
 40 35  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 50112  1  0
 50113  1  0
 49109  1  0
 49110  1  0
 49111  1  0
 27 83  1  1
 28 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  6
 36 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  6
 42101  1  0
 42102  1  0
 42103  1  0
 43104  1  0
 44105  1  0
 44106  1  0
 45107  1  6
 46108  1  0
 26 82  1  1
 23 80  1  0
 23 81  1  0
 21 76  1  1
 22 77  1  0
 22 78  1  0
 22 79  1  0
 20 74  1  0
 20 75  1  0
 19 72  1  0
 19 73  1  0
 18 70  1  0
 18 71  1  0
 16 66  1  6
 17 67  1  0
 17 68  1  0
 17 69  1  0
 13 64  1  0
 13 65  1  0
  9 56  1  1
 10 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
  6 54  1  0
  6 55  1  0
M  END


  Mrv1533004181503172D          

 50 53  0  0  0  0            999 V2000
    5.5114    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    0.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -0.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458   -0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6662    0.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968   -0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9191   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108   -1.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068   -2.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744   -3.9677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -2.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -4.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -3.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -2.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    0.9926    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
  3  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
  8  9  1  0  0  0  0
  9 10  1  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  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
 26 27  1  4  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  5 48  1  0  0  0  0
 25 49  1  0  0  0  0
  7 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12CC(C)=C3C(C=C(C)CCC(Cl)C4(C)CCC(O4)C(C)(O)CC3O)C1C(=O)CC(C)CCCC(C)C(=O)CC(C(C)C)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C41H63ClO8/c1-23(2)28-19-30(43)26(5)12-10-11-24(3)18-31(44)37-29-17-25(4)13-14-34(42)40(8)16-15-35(50-40)39(7,48)21-33(46)36(29)27(6)20-41(37,22-32(28)45)38(47)49-9/h17,23-24,26,28-29,33-35,37,46,48H,10-16,18-22H2,1-9H3

> <INCHI_KEY>
BEJASAFEMXKLJK-UHFFFAOYSA-N

> <FORMULA>
C41H63ClO8

> <MOLECULAR_WEIGHT>
719.4

> <EXACT_MASS>
718.4211467

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.4543603616296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 27-chloro-2,4-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
6.8097578946666655

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.699650995393391

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.847806064779022

> <JCHEM_PKA_STRONGEST_BASIC>
-3.020267223856881

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
196.8565000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      10.288   1.495   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.790   1.137   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.351  -0.339   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.200  -0.679   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.410  -1.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.849   0.019   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.347   0.377   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.405  -0.742   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.903  -0.384   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.310   1.101   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.114  -1.556   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.649  -1.679   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.611  -0.139   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.176  -1.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.007  -3.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.559  -2.653   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.613  -3.868   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.143  -5.573   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.481  -6.334   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.693  -3.980   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.645  -5.930   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      13.206  -7.406   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0      12.586  -4.812   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.106  -4.517   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.047  -3.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.486  -1.922   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.966  -2.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.468  -2.575   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.029  -4.051   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.514  -5.062   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.088  -5.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.649  -6.646   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.708  -7.764   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.151  -7.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.092  -5.885   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.594  -6.243   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.536  -5.125   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.038  -5.482   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.975  -3.649   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.473  -3.291   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.916  -2.530   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.355  -1.054   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.296   0.064   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.736   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.799  -0.294   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.853  -0.696   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.292   0.780   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.912  -1.815   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.531  -4.409   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.786   1.853   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   28   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18   15                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   49                                                  
CONECT   26   25   27                                                       
CONECT   27   26    8   28                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    5                                                       
CONECT   49   25                                                            
CONECT   50    7                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl 27-chloro-2,4-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[26.2.1.0,.0,]hentriaconta-5,23-diene-8-carboxylic acid	Generator
Methyl 27-chloro-2,4-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylic acid	Generator

Chemical Formula

C₄₁H₆₃ClO₈

Average Mass

719.4000 Da

Monoisotopic Mass

718.42115 Da

IUPAC Name

methyl 27-chloro-2,4-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate

Traditional Name

methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12CC(C)=C3C(C=C(C)CCC(Cl)C4(C)CCC(O4)C(C)(O)CC3O)C1C(=O)CC(C)CCCC(C)C(=O)CC(C(C)C)C(=O)C2

InChI Identifier

InChI=1S/C41H63ClO8/c1-23(2)28-19-30(43)26(5)12-10-11-24(3)18-31(44)37-29-17-25(4)13-14-34(42)40(8)16-15-35(50-40)39(7,48)21-33(46)36(29)27(6)20-41(37,22-32(28)45)38(47)49-9/h17,23-24,26,28-29,33-35,37,46,48H,10-16,18-22H2,1-9H3

InChI Key

BEJASAFEMXKLJK-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
Lobophytum pauciflorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tertiary alcohol
Tetrahydrofuran
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organohalogen compound
Organochloride
Organooxygen compound
Alcohol
Alkyl chloride
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Alkyl halide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.62	ALOGPS
logP	6.81	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	196.86 m³·mol⁻¹	ChemAxon
Polarizability	79.45 Å³	ChemAxon
Number of Rings	4	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

75211713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate (NP0183091)

MOL for NP0183091 (methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

3D MOL for NP0183091 (methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

3D SDF for NP0183091 (methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

3D-SDF for NP0183091 (methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

PDB for NP0183091 (methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

3D PDB for NP0183091 (methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

SMILES for NP0183091 (methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

INCHI for NP0183091 (methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

Structure for NP0183091 (methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

3D Structure for NP0183091 (methyl 27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)