NP-MRD: Showing NP-Card for (1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0255403)

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Record Information

Version

1.0

Created at

2022-09-07 19:53:49 UTC

Updated at

2022-09-07 19:53:49 UTC

NP-MRD ID

NP0255403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate

Description

(1R,2S,4R,5S,6S,7S,8S,9S,12R)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-12-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate is found in Reissantia buchananii. Based on a literature review very few articles have been published on (1R,2S,4R,5S,6S,7S,8S,9S,12R)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-12-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221532D          

 54 59  0  0  1  0            999 V2000
   -2.2210   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -0.4177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5293    0.3486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1300    0.6872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4309   -0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -2.2898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -3.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    1.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0278    1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    1.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4326    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    0.9116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1804    1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    2.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    0.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8772   -0.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.3059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8503   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.4571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0769   -1.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -2.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -3.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -4.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  6  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    3.5056    4.0634    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    3.7873    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    4.6862   -0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    2.5635    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    2.1885   -0.9416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.2488   -1.6484 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2434   -0.1840   -1.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3598   -0.2401    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -0.9278    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -1.5007    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -1.0408    2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -0.4099    3.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -0.5159    4.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -1.2770    4.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141   -1.3911    6.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -1.9009    4.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830   -2.6786    4.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.7767    2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.4870   -1.7714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1572   -0.0281   -3.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.9657   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    0.4275   -3.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    2.1804   -3.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -1.9692   -1.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4781   -2.5373   -2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -2.5474   -0.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -2.4709   -1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.6523   -1.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5713   -2.3865   -0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -2.4169   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -1.7775   -1.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -3.1621    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.8983    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038   -4.5903    2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6630   -4.5468    1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754   -3.8106    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968   -3.1172   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -0.4935   -0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4977   -0.9793    0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -0.7818    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315   -1.2828    3.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -0.1376    2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    0.3027   -1.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1331    0.5604   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    1.6032   -0.6050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9442    2.4424   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    2.9788    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    2.7415    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    3.8384   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    4.1569   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    4.9674   -1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451    5.5029   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    5.1874    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    4.3774    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    3.6924    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    5.1561    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.5636    2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    3.0975   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765    1.5603   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.7526   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1867    2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -0.0441    5.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941   -2.0438    4.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -3.5842    3.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   -3.0786    5.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.2989    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553   -0.6335   -3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    0.6140   -4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    0.9805   -3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    2.6994   -4.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    1.8018   -4.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    2.8431   -3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -1.8826   -3.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.6726   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -3.5457   -3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -3.5475   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340   -2.6975   -2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -3.4924   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -1.1872   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -3.9294    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -5.1834    3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3956   -5.0834    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1349   -3.7492    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447   -2.5383   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    0.1170   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -0.4472    3.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -1.8622    3.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -2.0265    3.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    1.4461   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -0.3019   -3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    0.7701   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    1.4153    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    3.7432   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    5.1802   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599    6.1319   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4830    5.5979    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    4.1317    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 18 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
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  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 45  1  0
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 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 45 43  1  0
 43 44  1  6
 43 38  1  0
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 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 28  1  0
 28 27  1  0
 27 24  1  0
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 24 19  1  0
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 20 21  1  0
 21 22  1  0
 21 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
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 35 36  1  0
 36 37  2  0
 14 16  1  0
 19  7  1  0
 37 32  1  0
 21  6  1  0
 54 49  1  0
 19 43  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 12 61  1  0
 13 62  1  0
  7 60  1  6
  6 59  1  6
  5 58  1  6
  1 55  1  0
  1 56  1  0
  1 57  1  0
 45 92  1  1
 50 93  1  0
 51 94  1  0
 52 95  1  0
 53 96  1  0
 54 97  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 38 85  1  1
 41 86  1  0
 41 87  1  0
 41 88  1  0
 28 79  1  6
 27 77  1  0
 27 78  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
M  END


  Mrv1652309072221532D          

 54 59  0  0  1  0            999 V2000
   -2.2210   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -0.4177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5293    0.3486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1300    0.6872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4309   -0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -2.2898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -3.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    1.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0278    1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    1.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4326    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    0.9116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1804    1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    2.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    0.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8772   -0.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.3059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8503   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.4571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0769   -1.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -2.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -3.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -4.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  6  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=C(C=CC1=O)C(=O)O[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](OC(C)=O)[C@@H](C[C@](C)(O)[C@]13OC2(C)C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H43NO13/c1-22(42)49-30-29-32(52-36(47)26-18-19-28(44)41(7)21-26)40(54-37(29,3)4)38(5,48)20-27(51-34(45)24-14-10-8-11-15-24)31(50-23(2)43)39(40,6)33(30)53-35(46)25-16-12-9-13-17-25/h8-19,21,27,29-33,48H,20H2,1-7H3/t27-,29+,30+,31-,32-,33-,38+,39+,40-/m1/s1

> <INCHI_KEY>
BCEBTLZBEYCGQV-CGKSABMNSA-N

> <FORMULA>
C40H43NO13

> <MOLECULAR_WEIGHT>
745.778

> <EXACT_MASS>
745.273440449

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.91784048112699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5S,6S,7S,8S,9S,12R)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <JCHEM_LOGP>
3.790187232000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.673303680684175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.318252745315267

> <JCHEM_POLAR_SURFACE_AREA>
181.26999999999998

> <JCHEM_REFRACTIVITY>
188.06139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5S,6S,7S,8S,9S,12R)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.146  -4.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.226  -2.614   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.278  -1.009   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.705  -2.046   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.229  -0.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.988   0.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.243   1.283   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.804  -0.058   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.457  -1.712   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.137  -3.053   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.955  -2.261   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.117  -1.251   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.573  -1.752   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.867  -3.264   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.543  -3.604   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.705  -4.274   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.048  -5.900   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.249  -3.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.372   2.026   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.052   3.062   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.349   2.226   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.148   3.656   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.973   2.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.387   3.253   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.674   4.895   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.348   4.652   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.937   3.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.579   1.702   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.937   2.628   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.320   3.492   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.330   5.139   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.769   2.801   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.685   4.039   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.215   3.865   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.829   2.453   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.913   1.215   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.383   1.389   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.694   0.434   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.371  -0.181   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.562  -1.427   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.151  -1.783   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.026  -2.975   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.143   0.571   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.454  -0.668   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.366  -0.853   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.010  -2.494   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.247  -4.142   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.315  -5.497   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.082  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.604  -5.158   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.567  -6.360   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.007  -7.795   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.485  -8.027   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.522  -6.825   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19    7   20   24   43                                             
CONECT   20   19   21                                                       
CONECT   21   20    6   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   28   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   19   44   45                                             
CONECT   44   43                                                            
CONECT   45   43    5   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,4R,5S,6S,7S,8S,9S,12R)-5,8-Bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0,]dodecan-12-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₀H₄₃NO₁₃

Average Mass

745.7780 Da

Monoisotopic Mass

745.27344 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C=C(C=CC1=O)C(=O)O[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](OC(C)=O)[C@@H](C[C@](C)(O)[C@]13OC2(C)C)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C40H43NO13/c1-22(42)49-30-29-32(52-36(47)26-18-19-28(44)41(7)21-26)40(54-37(29,3)4)38(5,48)20-27(51-34(45)24-14-10-8-11-15-24)31(50-23(2)43)39(40,6)33(30)53-35(46)25-16-12-9-13-17-25/h8-19,21,27,29-33,48H,20H2,1-7H3/t27-,29+,30+,31-,32-,33-,38+,39+,40-/m1/s1

InChI Key

BCEBTLZBEYCGQV-CGKSABMNSA-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
Reissantia buchananii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Sesquiterpenoid
Agarofuran
Benzoate ester
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Dihydropyridinecarboxylic acid derivative
Benzoic acid or derivatives
Benzoyl
Pyridinone
Oxepane
Dihydropyridine
Benzenoid
Pyridine
Hydropyridine
Monocyclic benzene moiety
Cyclitol or derivatives
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactam
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

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

162952816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0255403)

MOL for NP0255403 ((1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D MOL for NP0255403 ((1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D SDF for NP0255403 ((1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D-SDF for NP0255403 ((1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

PDB for NP0255403 ((1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D PDB for NP0255403 ((1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

SMILES for NP0255403 ((1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

INCHI for NP0255403 ((1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

Structure for NP0255403 ((1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D Structure for NP0255403 ((1r,2s,4r,5s,6s,7s,8s,9s,12r)-5,8-bis(acetyloxy)-4,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl 1-methyl-6-oxopyridine-3-carboxylate)