NP-MRD: Showing NP-Card for Betulin palmitate (NP0138926)

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Record Information

Version

1.0

Created at

2022-06-29 19:23:32 UTC

Updated at

2022-06-29 19:23:32 UTC

NP-MRD ID

NP0138926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Betulin palmitate

Description

Betulin 3-palmitate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Betulin palmitate is found in Gentiana lutea and Swertia angustifolia. Betulin 3-palmitate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310121717422D          

 53 57  0  0  0  0            999 V2000
   -1.4508    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4508   -0.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7363    0.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0218   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    0.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0219    0.8026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4071    0.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4070    1.6277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6926    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360    1.6278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1214    2.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8798   -0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    0.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -0.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4522   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1666   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8811   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5955   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3101   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0245   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7390   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4534   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1679   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8824   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5969   -0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3113   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    2.8472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4069    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    3.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    4.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
  3 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 23  1  1  0  0  0
  9 24  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 11 28  1  6  0  0  0
 10 29  1  6  0  0  0
 18 25  1  6  0  0  0
  5 30  1  6  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
 21 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 22  2  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 18 49  1  0  0  0  0
 17 47  1  0  0  0  0
 12 50  1  1  0  0  0
 49 51  1  6  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END

     RDKit          3D

129133  0  0  0  0  0  0  0  0999 V2000
   -7.3031   -0.9302    3.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9030    0.2245    3.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4600    0.8243    4.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238    1.0417    2.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6699    1.0792    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9845    0.4509    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106    0.8732   -0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8829    2.3203   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8169    3.0649   -0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5697    0.0649   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2835   -0.5654   -1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299   -0.4037   -0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8966   -1.7351    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3592    0.6513    0.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2264    0.7543    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    1.0612    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    0.0380   -0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3828   -0.0304   -1.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1689    1.0795   -2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    0.0008   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -1.3927    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -1.8252   -1.1323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8765   -0.8060   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.0777   -1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -2.2647   -1.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435    0.0429   -2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -0.4158   -2.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -1.0017   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704    0.0078   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067   -0.6209    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    0.3559    1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    1.5987    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855    1.2365    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0145    0.5492    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4016    0.1209    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.3360    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    1.1607    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6310    0.6558    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5658   -0.6977    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9359   -0.9399    2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009   -1.9577   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -1.5395   -3.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -3.4839   -2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -1.3982   -1.7420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3875   -1.4635   -2.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091   -0.8714   -2.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    0.0260   -1.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1854    1.4135   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6882    0.4023    1.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2417   -1.3801    4.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704   -1.4870    2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6163    1.9018    4.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4059    0.2429    4.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7771    0.5320    5.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751    2.0919    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1480    0.4830    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0639    2.0921    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0507   -0.6425    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8361    0.9386    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4347    2.8684    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6566    2.4309   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706    3.9058   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8329    0.7759   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4449   -0.6522   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015   -1.6757   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.3184   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024   -2.2236    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4244   -2.4697   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956   -1.7215    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    1.6721   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826   -0.0802    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    1.6559    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    2.1032    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    0.8862    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.9484    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    1.3237   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    2.0378   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.8080   -3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    0.5157   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    0.5023    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -2.0841    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -1.2118    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -2.7438   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    0.5039   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    0.8852   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    0.3851   -3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -1.1921   -3.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -1.1936   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -1.9650   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    0.8651   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.3696   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972   -1.0297    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561   -1.5012    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    0.7025    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.1137    2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953    2.2350    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413    2.1264    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341    2.2433    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2447    0.6696   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051   -0.3470    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2375    1.2313    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8570   -0.5496    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1372   -0.5005    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546    1.8018    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993    2.1423    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8703    2.1782    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4944    0.5320   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5643    0.6424    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9147    1.3828    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8714   -0.7669    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3709   -1.4965    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 52  1  0
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  1 50  1  0
  1 51  1  0
M  END


  Mrv1652310121717422D          

 53 57  0  0  0  0            999 V2000
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    3.5506    0.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8675   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1666   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8811   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5955   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3101   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0245   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7390   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4534   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1679   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8824   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5969   -0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3113   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    2.8472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4069    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    3.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    4.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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  6 10  1  0  0  0  0
  5  7  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
  3 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 23  1  1  0  0  0
  9 24  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 11 28  1  6  0  0  0
 10 29  1  6  0  0  0
 18 25  1  6  0  0  0
  5 30  1  6  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
 21 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 22  2  0  0  0  0
 45 46  1  0  0  0  0
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 48 49  1  0  0  0  0
 18 49  1  0  0  0  0
 17 47  1  0  0  0  0
 12 50  1  1  0  0  0
 49 51  1  6  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138926

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(34(2)3)25-30-46(41,33-47)32-31-44(36,45)7/h35-39,41,47H,2,9-33H2,1,3-8H3/t35-,36+,37-,38+,39-,41+,43-,44+,45+,46+/m0/s1

> <INCHI_KEY>
NAXJLYBHSMUSAV-JGYMROJHSA-N

> <FORMULA>
C46H80O3

> <MOLECULAR_WEIGHT>
681.143

> <EXACT_MASS>
680.610746436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.29559094880759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl hexadecanoate

> <ALOGPS_LOGP>
9.65

> <JCHEM_LOGP>
13.088329226666662

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.849606698531858

> <JCHEM_PKA_STRONGEST_BASIC>
-1.114981517128859

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
206.27439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-OCT-17         0                                  
HETATM    1  C   UNK     0      -2.708   1.498   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.042   0.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.042  -0.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.708  -1.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.374  -0.812   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.374   0.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.041  -1.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.293  -0.812   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.293   0.728   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.041   1.498   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.627   1.498   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.626   3.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.293   3.808   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.041   3.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.961   0.728   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.294   1.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.294   3.039   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.960   3.808   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.376  -1.582   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.709  -0.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.043  -1.582   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.709   0.728   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.374   2.268   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.293   2.268   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       3.960   2.268   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       6.628   2.269   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.628   0.729   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.627  -0.041   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -0.041  -0.042   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.708  -0.042   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      -3.797  -2.671   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.619  -2.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.377  -0.812   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.710  -1.582   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.044  -0.812   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.378  -1.582   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.711  -0.812   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.045  -1.583   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.379  -0.813   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -18.712  -1.583   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -20.046  -0.813   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -21.380  -1.583   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -22.713  -0.813   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -24.047  -1.583   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -25.381  -0.813   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -26.714  -1.583   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.438   4.069   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.812   5.476   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.280   5.315   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       2.626   4.578   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0       3.250   6.459   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.743   6.139   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.725   7.924   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   31   32                                             
CONECT    5    4    6    7   30                                             
CONECT    6    1    5   10   23                                             
CONECT    7    8    5                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   24                                             
CONECT   10    9    6   14   29                                             
CONECT   11   12    9   15   28                                             
CONECT   12   11   13   18   50                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   16   11                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26   47                                             
CONECT   18   17   12   25   49                                             
CONECT   19    3   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   33                                                       
CONECT   22   20                                                            
CONECT   23    6                                                            
CONECT   24    9                                                            
CONECT   25   18                                                            
CONECT   26   17   27                                                       
CONECT   27   26                                                            
CONECT   28   11                                                            
CONECT   29   10                                                            
CONECT   30    5                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33   21   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   48   17                                                       
CONECT   48   47   49                                                       
CONECT   49   48   18   51                                                  
CONECT   50   12                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
Betulin 3-palmitic acid	Generator

Chemical Formula

C₄₆H₈₀O₃

Average Mass

681.1430 Da

Monoisotopic Mass

680.61075 Da

IUPAC Name

(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl hexadecanoate

Traditional Name

(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl hexadecanoate

CAS Registry Number

582315-55-7

SMILES

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

InChI Identifier

InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(34(2)3)25-30-46(41,33-47)32-31-44(36,45)7/h35-39,41,47H,2,9-33H2,1,3-8H3/t35-,36+,37-,38+,39-,41+,43-,44+,45+,46+/m0/s1

InChI Key

NAXJLYBHSMUSAV-JGYMROJHSA-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
Gentiana lutea	LOTUS Database	35616633
Swertia angustifolia	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
18-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	9.65	ALOGPS
logP	13.09	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	18.85	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	206.27 m³·mol⁻¹	ChemAxon
Polarizability	89.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11093655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Betulin palmitate (NP0138926)

MOL for NP0138926 (Betulin palmitate)

3D MOL for NP0138926 (Betulin palmitate)

3D SDF for NP0138926 (Betulin palmitate)

3D-SDF for NP0138926 (Betulin palmitate)

PDB for NP0138926 (Betulin palmitate)

3D PDB for NP0138926 (Betulin palmitate)

SMILES for NP0138926 (Betulin palmitate)

INCHI for NP0138926 (Betulin palmitate)

Structure for NP0138926 (Betulin palmitate)

3D Structure for NP0138926 (Betulin palmitate)