NP-MRD: Showing NP-Card for methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0152965)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 09:32:57 UTC

Updated at

2022-09-02 09:32:58 UTC

NP-MRD ID

NP0152965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Description

Methyl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Alibertia edulis. Based on a literature review very few articles have been published on methyl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211322D          

 46 50  0  0  1  0            999 V2000
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707   -6.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140   -7.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -6.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -7.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472   -7.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 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
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 27 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -0.8000   -5.6971   -6.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -4.4865   -5.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -4.2302   -4.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -5.1202   -3.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -2.9488   -3.4421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2730   -1.8558   -4.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -2.0396   -5.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -2.2729   -4.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.0147   -5.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -3.2568   -5.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -2.7648   -3.4904 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4239   -2.4086   -2.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.6230   -2.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8088   -1.4726   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.4625   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.7343   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    0.4749    0.1762 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5605    1.2207    1.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7992    0.8407    2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    2.6861    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    3.6456    2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    3.1828    3.4548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9866    2.9974    4.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    3.7533    5.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    3.4629    6.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    4.6967    5.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    1.9929    3.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    1.2870    4.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.9595    5.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    2.3511    6.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    3.1211    7.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    2.0671    5.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    2.5521    3.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    3.2758    1.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    3.9334    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    4.6621    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    3.9179    2.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    1.0961    2.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0537   -0.3693    2.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -1.1902    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.9333    0.3182 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0747   -1.8491    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -1.4114   -1.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4233   -0.3509   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -2.7048   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -3.0621   -2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -6.5420   -5.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -5.9441   -6.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -5.5676   -6.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.9560   -5.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -0.8396   -4.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.0911   -6.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -2.8201   -6.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -0.1190   -4.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.7879   -6.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -1.0440   -4.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -3.0676   -5.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -3.0497   -6.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -4.2930   -5.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -3.8945   -3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.0806   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -3.5029   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -0.5558   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    1.0657   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    1.5641   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.0444   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    0.1675    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.7219    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    0.2941    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    2.8642    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.8343    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    4.0953    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    4.5418    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    4.0578    3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    2.5640    7.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    4.2944    7.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    3.2554    6.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.3178    4.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.9039    4.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    3.9474    7.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.5109    8.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051    3.6463    7.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    3.4115    3.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    1.8496    3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    5.0943   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    5.4807    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    3.9798   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    1.3352    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -0.8006    3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -0.3262    2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -2.2505    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -1.0427    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -1.7025    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -1.8627    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -2.9172    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.4099   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    0.0708   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816   -0.7184   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -3.5584   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -2.6524   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -4.1511   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -2.5711   -3.0332 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  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 27 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 13  5  1  0
 43 14  1  0
 46  5  1  0
 41 17  1  0
 38 18  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  6
 12 61  1  0
 13 62  1  1
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  6
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  1
 25 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
 28 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 38 88  1  6
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
M  END


  Mrv1652309022211322D          

 46 50  0  0  1  0            999 V2000
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707   -6.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140   -7.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -6.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -7.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472   -7.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 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
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 27 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12CCC(C)(C)[C@@H](O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(COC(C)=O)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O9/c1-22(38)44-20-37(21-45-23(2)39)27-12-15-35(8)26(33(27,6)14-13-28(37)46-24(3)40)11-10-25-29-30(41)32(4,5)16-18-36(29,31(42)43-9)19-17-34(25,35)7/h10,26-30,41H,11-21H2,1-9H3/t26-,27-,28+,29-,30+,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
AUMCXKMAZWGNEN-KGWFECLTSA-N

> <FORMULA>
C37H56O9

> <MOLECULAR_WEIGHT>
644.846

> <EXACT_MASS>
644.392433383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.07483593950316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
4.3497040700000005

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.394896467131073

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0634722852768688

> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000004

> <JCHEM_REFRACTIVITY>
170.836

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.874  -5.803   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.654  -5.803   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.964  -7.136   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.505 -12.374   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.685 -11.384   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.773 -13.890   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.256 -12.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.989 -13.827   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.168 -14.817   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.541 -14.353   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.874 -11.137   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   13   46                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19   20   38                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   33   38                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   27   18   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   17   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   14   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,4ar,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₇H₅₆O₉

Average Mass

644.8460 Da

Monoisotopic Mass

644.39243 Da

IUPAC Name

methyl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

methyl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12CCC(C)(C)[C@@H](O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(COC(C)=O)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

InChI Identifier

InChI=1S/C37H56O9/c1-22(38)44-20-37(21-45-23(2)39)27-12-15-35(8)26(33(27,6)14-13-28(37)46-24(3)40)11-10-25-29-30(41)32(4,5)16-18-36(29,31(42)43-9)19-17-34(25,35)7/h10,26-30,41H,11-21H2,1-9H3/t26-,27-,28+,29-,30+,33-,34-,35-,36+/m1/s1

InChI Key

AUMCXKMAZWGNEN-KGWFECLTSA-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
Alibertia edulis	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
Steroid
Tetracarboxylic acid or derivatives
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.85	ALOGPS
logP	4.35	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	170.84 m³·mol⁻¹	ChemAxon
Polarizability	73.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

32055213

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162842426

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0152965)

MOL for NP0152965 (methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0152965 (methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0152965 (methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0152965 (methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0152965 (methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0152965 (methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0152965 (methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0152965 (methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0152965 (methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0152965 (methyl (1s,4ar,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)