NP-MRD: Showing NP-Card for methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate (NP0248288)

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Record Information

Version

2.0

Created at

2022-09-07 10:29:19 UTC

Updated at

2022-09-07 10:29:19 UTC

NP-MRD ID

NP0248288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate

Description

1Alpha,2alpha,28-Trihydroxy-3beta,11alpha-diacetoxyurs-12-ene-23-oic acid methyl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate is found in Commiphora kataf. Based on a literature review very few articles have been published on 1alpha,2alpha,28-Trihydroxy-3beta,11alpha-diacetoxyurs-12-ene-23-oic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072212292D          

 44 48  0  0  1  0            999 V2000
   -1.3918   -6.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -5.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    1.9520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.3941    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   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
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -5.9664    0.0000 O   0  0  0  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
    1.1270   -5.2520    0.0000 C   0  0  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
  5 44  1  0  0  0  0
 16 44  1  0  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
    4.7264    2.7524    2.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    2.0418    1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    1.0215    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    0.7550    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    0.2624   -0.1965 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0088   -0.7789   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    1.2125   -1.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9871    1.0811   -2.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    2.1250   -2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    1.9532   -3.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    3.1895   -1.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    1.0826   -2.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6476    2.0797   -1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.2665   -2.0288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6346    0.0030   -2.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -0.8934   -0.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3817   -2.3214   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -0.8767   -0.1614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4374   -2.0131   -0.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3350   -2.3317   -1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -3.5984   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -3.8352   -3.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   -4.6047   -1.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.5519   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -0.6575    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -0.3248    0.7040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2957   -0.1637   -0.6098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0997   -1.4315   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730    0.9921   -0.8501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6721    1.6961   -2.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    1.9914    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    1.9110    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.5407    1.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2714    0.0100    2.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267   -0.0208    1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.6300    2.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.1178    2.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -0.0087    1.4375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8967    1.4118    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.7856    1.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1078   -2.1746    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.1953    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.6540    1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -0.0754    0.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2460    2.6097    3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    3.8300    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    2.5335    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -0.2089   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793   -1.3116   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -1.4462    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    2.2364   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338    1.0026   -3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797    2.7544   -3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    2.1194   -4.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.2987   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    2.9549   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -0.9074   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    0.1854   -3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -2.5935   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.4666   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -3.0864   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.0171   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.9524   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -4.0269   -4.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -4.7299   -4.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -2.9638   -4.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0323   -1.3620    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -0.2109   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9449   -2.2392   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974   -1.1744   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9894    1.1059   -3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    2.7024   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    3.0238   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    2.0471    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1783    0.3027    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4152    0.3121    3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6032   -1.7553    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.9419    0.2877 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  6  1  0
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  9 10  1  0
  9 11  2  0
  7 12  1  0
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 18 62  1  6
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 22 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 26 68  1  1
 27 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
M  END


  Mrv1652309072212292D          

 44 48  0  0  1  0            999 V2000
   -1.3918   -6.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -5.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    1.9520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.3941    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   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
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -5.9664    0.0000 O   0  0  0  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
    1.1270   -5.2520    0.0000 C   0  0  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
  5 44  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@H](OC(C)=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(CO)CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O9/c1-18-10-13-35(17-36)15-14-31(5)22(25(35)19(18)2)16-23(43-20(3)37)27-32(31,6)12-11-24-33(27,7)28(40)26(39)29(44-21(4)38)34(24,8)30(41)42-9/h16,18-19,23-29,36,39-40H,10-15,17H2,1-9H3/t18-,19+,23-,24-,25+,26-,27+,28+,29+,31-,32-,33+,34+,35-/m1/s1

> <INCHI_KEY>
VRCWGMHICPYFGD-IMUCDYASSA-N

> <FORMULA>
C35H54O9

> <MOLECULAR_WEIGHT>
618.808

> <EXACT_MASS>
618.376783319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.9412688370634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,3R,4S,4aR,6aR,6bS,8aS,11R,12S,12aS,14R,14aS,14bS)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate

> <JCHEM_LOGP>
3.182422038666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.59121690398836

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.03212923262797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.069626664877291

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
162.5523

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,3R,4S,4aR,6aR,6bS,8aS,11R,12S,12aS,14R,14aS,14bS)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-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      -2.598 -12.374   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.151 -11.847   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.883 -10.330   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.063  -9.340   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.831 -11.320   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  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.516  -7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.746  -5.803   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.056  -7.136   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.206  -5.803   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.874  -5.803   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.414  -5.803   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.184  -4.469   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -3.135   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.724  -4.469   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034  -5.803   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.114  -5.803   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.574 -11.137   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.114 -11.137   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.104  -9.804   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    7   44                                             
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   44                                             
CONECT   17   16                                                            
CONECT   18   16   19   40                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   26   34   36                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   25   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   18   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    5   16                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
1a,2a,28-Trihydroxy-3b,11a-diacetoxyurs-12-ene-23-Oate methyl ester	Generator
1a,2a,28-Trihydroxy-3b,11a-diacetoxyurs-12-ene-23-Oic acid methyl ester	Generator
1alpha,2alpha,28-Trihydroxy-3beta,11alpha-diacetoxyurs-12-ene-23-Oate methyl ester	Generator
1Α,2α,28-trihydroxy-3β,11α-diacetoxyurs-12-ene-23-Oate methyl ester	Generator
1Α,2α,28-trihydroxy-3β,11α-diacetoxyurs-12-ene-23-Oic acid methyl ester	Generator

Chemical Formula

C₃₅H₅₄O₉

Average Mass

618.8080 Da

Monoisotopic Mass

618.37678 Da

IUPAC Name

methyl (1R,2R,3R,4S,4aR,6aR,6bS,8aS,11R,12S,12aS,14R,14aS,14bS)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate

Traditional Name

methyl (1R,2R,3R,4S,4aR,6aR,6bS,8aS,11R,12S,12aS,14R,14aS,14bS)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@H](OC(C)=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(CO)CC[C@@]12C

InChI Identifier

InChI=1S/C35H54O9/c1-18-10-13-35(17-36)15-14-31(5)22(25(35)19(18)2)16-23(43-20(3)37)27-32(31,6)12-11-24-33(27,7)28(40)26(39)29(44-21(4)38)34(24,8)30(41)42-9/h16,18-19,23-29,36,39-40H,10-15,17H2,1-9H3/t18-,19+,23-,24-,25+,26-,27+,28+,29+,31-,32-,33+,34+,35-/m1/s1

InChI Key

VRCWGMHICPYFGD-IMUCDYASSA-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
Commiphora kataf	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
12-hydroxysteroid
12-beta-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
Cyclitol or derivatives
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary 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	3.18	ChemAxon
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.55 m³·mol⁻¹	ChemAxon
Polarizability	68.94 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

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

102418732

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate (NP0248288)

MOL for NP0248288 (methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate)

3D MOL for NP0248288 (methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate)

3D SDF for NP0248288 (methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate)

3D-SDF for NP0248288 (methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate)

PDB for NP0248288 (methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate)

3D PDB for NP0248288 (methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate)

SMILES for NP0248288 (methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate)

INCHI for NP0248288 (methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate)

Structure for NP0248288 (methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate)

3D Structure for NP0248288 (methyl (1r,2r,3r,4s,4ar,6ar,6bs,8as,11r,12s,12as,14r,14as,14bs)-3,14-bis(acetyloxy)-1,2-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylate)