NP-MRD: Showing NP-Card for 3beta-tigloyloxynorerythrosuamide (NP0039643)

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Record Information

Version

2.0

Created at

2021-06-20 22:00:54 UTC

Updated at

2021-06-30 00:13:05 UTC

NP-MRD ID

NP0039643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-tigloyloxynorerythrosuamide

Provided By

JEOL Database JEOL Logo

Description

(5Alpha,8beta,10beta,14alpha)-16-[Methyl(2-hydroxyethyl)amino]-6,16-dioxo-3beta-[[(2E)-2-methyl-2-butenoyl]oxy]-7beta-hydroxycass-13(15)-en-19-oic acid methyl ester belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. 3beta-tigloyloxynorerythrosuamide is found in Erythrophleum fordii. 3beta-tigloyloxynorerythrosuamide was first documented in 2010 (Du, D., et al.). Based on a literature review very few articles have been published on (5alpha,8beta,10beta,14alpha)-16-[Methyl(2-hydroxyethyl)amino]-6,16-dioxo-3beta-[[(2E)-2-methyl-2-butenoyl]oxy]-7beta-hydroxycass-13(15)-en-19-oic acid methyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100003D          

 81 83  0  0  0  0            999 V2000
    3.4215    7.2392    5.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    6.1571    4.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    5.6972    3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    6.2006    3.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    4.5834    2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    4.0429    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    4.2795    2.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    3.2036    2.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0444    1.8600    2.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5859    0.6891    1.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0919    0.7440    1.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7826    0.3870    2.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -0.3080    0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2279   -1.7630    0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0009   -2.7574   -0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4291   -2.6776   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -3.6972   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -5.0469   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -5.1819    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -6.1178   -1.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -6.0122   -2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -7.4747   -0.5753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6039   -7.9108   -0.5265 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0921   -7.3591    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -1.3003   -1.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1885   -0.9938   -2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -0.2390   -0.1906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9097    1.1756   -0.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2802    1.2354   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    2.2357    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    3.1355    0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    2.1841    1.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1983    3.3860    1.9388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0044    4.7465    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    3.4968    3.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    3.8213    4.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    3.2255    3.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    3.3760    4.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    7.6453    5.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    6.8486    6.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182    8.0631    5.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    5.7091    4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    7.0768    4.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    6.4903    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    5.4186    3.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    3.2328    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    1.7733    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.8044    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    0.6659    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -0.2371    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    0.9970    3.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    0.5066    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -0.6434    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.0281   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -1.8245    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -2.0923    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.5315   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -3.7589   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.5694   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -6.3938   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -4.9885   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -6.6237   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -8.1623   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -7.4995    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -7.6234   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -8.9991   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -6.5131    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -1.3105   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -1.8388   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -0.7771   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -0.1315   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.4848    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.4529   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    2.1349   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    2.3001    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    4.7490    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    5.0051    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    5.5680    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    3.1418    4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    2.6777    5.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    4.4081    4.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 54  1  6  0  0  0
 11 32  1  0  0  0  0
 25 26  1  0  0  0  0
 17 18  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 33 34  1  0  0  0  0
 32 30  1  0  0  0  0
 27 72  1  1  0  0  0
 30 28  1  0  0  0  0
 18 19  2  0  0  0  0
 28 27  1  0  0  0  0
 22 23  1  0  0  0  0
  9  8  1  0  0  0  0
 23 24  1  0  0  0  0
 16 17  2  0  0  0  0
 30 31  2  0  0  0  0
  9 10  1  0  0  0  0
 28 29  1  0  0  0  0
  8 33  1  0  0  0  0
 32 75  1  6  0  0  0
 33 32  1  0  0  0  0
 33 35  1  1  0  0  0
 11 10  1  0  0  0  0
 35 36  2  0  0  0  0
 13 27  1  0  0  0  0
 35 37  1  0  0  0  0
  8  7  1  0  0  0  0
 37 38  1  0  0  0  0
 22 20  1  0  0  0  0
  7  5  1  0  0  0  0
 20 18  1  0  0  0  0
  5  3  1  0  0  0  0
 16 25  1  0  0  0  0
  5  6  2  0  0  0  0
 13 14  1  0  0  0  0
  3  2  2  0  0  0  0
 27 25  1  0  0  0  0
  3  4  1  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
 20 21  1  0  0  0  0
 17 59  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 25 68  1  6  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 28 73  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  8 46  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 29 74  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
  2 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
    3.4215    7.2392    5.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    6.1571    4.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    5.6972    3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    6.2006    3.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    4.5834    2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    4.0429    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    4.2795    2.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    3.2036    2.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0444    1.8600    2.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.6891    1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    0.7440    1.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7826    0.3870    2.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -0.3080    0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2279   -1.7630    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -2.7574   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.6776   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -3.6972   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -5.0469   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -5.1819    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -6.1178   -1.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -6.0122   -2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -7.4747   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -7.9108   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -7.3591    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -1.3003   -1.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1885   -0.9938   -2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -0.2390   -0.1906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9097    1.1756   -0.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2802    1.2354   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    2.2357    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    3.1355    0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    2.1841    1.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1983    3.3860    1.9388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0044    4.7465    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    3.4968    3.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    3.8213    4.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    3.2255    3.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    3.3760    4.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    7.6453    5.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    6.8486    6.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182    8.0631    5.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    5.7091    4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    7.0768    4.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    6.4903    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    5.4186    3.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    3.2328    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    1.7733    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.8044    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    0.6659    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -0.2371    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    0.9970    3.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    0.5066    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -0.6434    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.0281   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -1.8245    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -2.0923    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.5315   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -3.7589   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.5694   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -6.3938   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -4.9885   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -6.6237   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -8.1623   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -7.4995    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -7.6234   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -8.9991   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -6.5131    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -1.3105   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -1.8388   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -0.7771   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -0.1315   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.4848    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.4529   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    2.1349   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    2.3001    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    4.7490    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    5.0051    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    5.5680    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    3.1418    4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    2.6777    5.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    4.4081    4.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 54  1  6
 11 32  1  0
 25 26  1  0
 17 18  1  0
 11 12  1  1
 11 13  1  0
 33 34  1  0
 32 30  1  0
 27 72  1  1
 30 28  1  0
 18 19  2  0
 28 27  1  0
 22 23  1  0
  9  8  1  0
 23 24  1  0
 16 17  2  0
 30 31  2  0
  9 10  1  0
 28 29  1  0
  8 33  1  0
 32 75  1  6
 33 32  1  0
 33 35  1  1
 11 10  1  0
 35 36  2  0
 13 27  1  0
 35 37  1  0
  8  7  1  0
 37 38  1  0
 22 20  1  0
  7  5  1  0
 20 18  1  0
  5  3  1  0
 16 25  1  0
  5  6  2  0
 13 14  1  0
  3  2  2  0
 27 25  1  0
  3  4  1  0
 16 15  1  0
  2  1  1  0
 15 14  1  0
 20 21  1  0
 17 59  1  0
 22 63  1  0
 22 64  1  0
 25 68  1  6
 15 57  1  0
 15 58  1  0
 14 55  1  0
 14 56  1  0
 28 73  1  6
  9 47  1  0
  9 48  1  0
  8 46  1  6
 10 49  1  0
 10 50  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 29 74  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
M  END


  Mrv1652306212100003D          

 81 83  0  0  0  0            999 V2000
    3.4215    7.2392    5.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    6.1571    4.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    5.6972    3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    6.2006    3.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    4.5834    2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    4.0429    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    4.2795    2.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    3.2036    2.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0444    1.8600    2.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5859    0.6891    1.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0919    0.7440    1.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7826    0.3870    2.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -0.3080    0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2279   -1.7630    0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0009   -2.7574   -0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4291   -2.6776   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -3.6972   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -5.0469   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -5.1819    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -6.1178   -1.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -6.0122   -2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -7.4747   -0.5753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6039   -7.9108   -0.5265 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0921   -7.3591    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -1.3003   -1.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1885   -0.9938   -2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -0.2390   -0.1906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9097    1.1756   -0.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2802    1.2354   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    2.2357    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    3.1355    0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    2.1841    1.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1983    3.3860    1.9388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0044    4.7465    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    3.4968    3.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    3.8213    4.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    3.2255    3.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    3.3760    4.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    7.6453    5.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    6.8486    6.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182    8.0631    5.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    5.7091    4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    7.0768    4.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    6.4903    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    5.4186    3.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    3.2328    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    1.7733    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.8044    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    0.6659    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -0.2371    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    0.9970    3.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    0.5066    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -0.6434    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.0281   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -1.8245    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -2.0923    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.5315   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -3.7589   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.5694   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -6.3938   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -4.9885   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -6.6237   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -8.1623   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -7.4995    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -7.6234   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -8.9991   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -6.5131    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -1.3105   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -1.8388   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -0.7771   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -0.1315   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.4848    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.4529   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    2.1349   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    2.3001    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    4.7490    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    5.0051    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    5.5680    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    3.1418    4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    2.6777    5.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    4.4081    4.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 54  1  6  0  0  0
 11 32  1  0  0  0  0
 25 26  1  0  0  0  0
 17 18  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 33 34  1  0  0  0  0
 32 30  1  0  0  0  0
 27 72  1  1  0  0  0
 30 28  1  0  0  0  0
 18 19  2  0  0  0  0
 28 27  1  0  0  0  0
 22 23  1  0  0  0  0
  9  8  1  0  0  0  0
 23 24  1  0  0  0  0
 16 17  2  0  0  0  0
 30 31  2  0  0  0  0
  9 10  1  0  0  0  0
 28 29  1  0  0  0  0
  8 33  1  0  0  0  0
 32 75  1  6  0  0  0
 33 32  1  0  0  0  0
 33 35  1  1  0  0  0
 11 10  1  0  0  0  0
 35 36  2  0  0  0  0
 13 27  1  0  0  0  0
 35 37  1  0  0  0  0
  8  7  1  0  0  0  0
 37 38  1  0  0  0  0
 22 20  1  0  0  0  0
  7  5  1  0  0  0  0
 20 18  1  0  0  0  0
  5  3  1  0  0  0  0
 16 25  1  0  0  0  0
  5  6  2  0  0  0  0
 13 14  1  0  0  0  0
  3  2  2  0  0  0  0
 27 25  1  0  0  0  0
  3  4  1  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
 20 21  1  0  0  0  0
 17 59  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 25 68  1  6  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 28 73  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  8 46  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 29 74  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
  2 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])N(C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H43NO8/c1-8-16(2)26(35)38-20-11-12-28(4)19-10-9-18(15-21(32)30(6)13-14-31)17(3)22(19)23(33)24(34)25(28)29(20,5)27(36)37-7/h8,15,17,19-20,22-23,25,31,33H,9-14H2,1-7H3/b16-8+,18-15+/t17-,19-,20-,22-,23+,25+,28+,29-/m0/s1

> <INCHI_KEY>
RUAWWDDRKTUSSV-FCSSCMSXSA-N

> <FORMULA>
C29H43NO8

> <MOLECULAR_WEIGHT>
533.662

> <EXACT_MASS>
533.298867349

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.964927491632245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-10-oxo-tetradecahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.7596129183333318

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.45906164949987

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.1234139817362

> <JCHEM_PKA_STRONGEST_BASIC>
-0.01809149639890928

> <JCHEM_POLAR_SURFACE_AREA>
130.44

> <JCHEM_REFRACTIVITY>
142.1111

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-10-oxo-decahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
    3.4215    7.2392    5.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    6.1571    4.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    5.6972    3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    6.2006    3.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    4.5834    2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    4.0429    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    4.2795    2.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    3.2036    2.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0444    1.8600    2.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.6891    1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    0.7440    1.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7826    0.3870    2.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -0.3080    0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2279   -1.7630    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -2.7574   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.6776   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -3.6972   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -5.0469   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -5.1819    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -6.1178   -1.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -6.0122   -2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0921   -7.3591    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -1.3003   -1.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1885   -0.9938   -2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -0.2390   -0.1906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9097    1.1756   -0.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2802    1.2354   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    2.2357    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    3.1355    0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    2.1841    1.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1983    3.3860    1.9388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0044    4.7465    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    3.4968    3.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    3.8213    4.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    3.2255    3.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    3.3760    4.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    7.6453    5.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    6.8486    6.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182    8.0631    5.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    5.7091    4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    7.0768    4.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    6.4903    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    5.4186    3.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    3.2328    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    1.7733    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.8044    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    0.6659    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -0.2371    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    0.9970    3.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    0.5066    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -0.6434    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.0281   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -1.8245    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -2.0923    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.5315   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -3.7589   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.5694   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -6.3938   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -4.9885   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -6.6237   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -8.1623   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -7.4995    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -7.6234   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -8.9991   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -6.5131    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -1.3105   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -1.8388   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -0.7771   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -0.1315   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.4848    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.4529   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    2.1349   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    2.3001    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    4.7490    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    5.0051    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    5.5680    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    3.1418    4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    2.6777    5.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    4.4081    4.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 54  1  6
 11 32  1  0
 25 26  1  0
 17 18  1  0
 11 12  1  1
 11 13  1  0
 33 34  1  0
 32 30  1  0
 27 72  1  1
 30 28  1  0
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 22 23  1  0
  9  8  1  0
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  8  7  1  0
 37 38  1  0
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  7  5  1  0
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  2  1  1  0
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  4 43  1  0
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  1 39  1  0
  1 40  1  0
  1 41  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.422   7.239   5.718  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.159   6.157   4.720  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.986   5.697   3.757  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.373   6.201   3.479  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.566   4.583   2.846  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.327   4.043   2.055  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.255   4.279   2.999  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.729   3.204   2.200  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.044   1.860   2.861  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.586   0.689   1.997  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.092   0.744   1.565  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.783   0.387   2.791  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.137  -0.308   0.393  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.228  -1.763   0.786  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.001  -2.757  -0.350  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.429  -2.678  -0.817  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.309  -3.697  -0.799  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.999  -5.047  -0.270  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.555  -5.182   0.868  0.00  0.00           O+0
HETATM   20  N   UNK     0      -2.241  -6.118  -1.111  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.581  -6.012  -2.525  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.075  -7.475  -0.575  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.604  -7.911  -0.527  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.092  -7.359   0.588  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.849  -1.300  -1.303  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.188  -0.994  -2.655  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.579  -0.239  -0.191  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.910   1.176  -0.676  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.280   1.235  -1.064  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.617   2.236   0.384  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.438   3.135   0.567  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.223   2.184   1.017  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.198   3.386   1.939  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.004   4.747   1.228  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.556   3.497   3.277  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.051   3.821   4.345  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.878   3.225   3.139  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.654   3.376   4.329  0.00  0.00           C+0
HETATM   39  H   UNK     0       4.433   7.645   5.675  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.266   6.849   6.729  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.718   8.063   5.561  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.171   5.709   4.834  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.644   7.077   4.071  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.469   6.490   2.427  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.110   5.419   3.691  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.229   3.233   1.221  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.125   1.773   3.030  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.601   1.804   3.861  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.220   0.666   1.101  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.794  -0.237   2.546  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.545   0.997   3.664  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.850   0.507   2.585  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.624  -0.643   3.120  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.552  -0.028  -0.418  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.281  -1.825   1.079  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.364  -2.092   1.646  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.675  -2.531  -1.184  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.281  -3.759  -0.010  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.328  -3.569  -1.149  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.597  -6.394  -2.666  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.529  -4.989  -2.899  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.881  -6.624  -3.102  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.651  -8.162  -1.204  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.501  -7.500   0.435  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.073  -7.623  -1.439  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.548  -8.999  -0.427  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.346  -6.513   0.828  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.933  -1.311  -1.487  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.297  -1.839  -3.345  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.120  -0.777  -2.557  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.662  -0.132  -3.136  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.280  -0.485   0.621  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.308   1.453  -1.548  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.590   2.135  -0.827  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.421   2.300   0.127  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.478   4.749   0.240  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.050   5.005   1.100  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.441   5.568   1.808  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.694   3.142   4.087  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.311   2.678   5.099  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.605   4.408   4.690  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1   42                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   43   44   45                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9   33    7   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   32   12   13   10                                             
CONECT   12   11   51   52   53                                             
CONECT   13   54   11   27   14                                             
CONECT   14   13   15   55   56                                             
CONECT   15   16   14   57   58                                             
CONECT   16   17   25   15                                                  
CONECT   17   18   16   59                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   22   18   21                                                  
CONECT   21   20   60   61   62                                             
CONECT   22   23   20   63   64                                             
CONECT   23   22   24   65   66                                             
CONECT   24   23   67                                                       
CONECT   25   26   16   27   68                                             
CONECT   26   25   69   70   71                                             
CONECT   27   72   28   13   25                                             
CONECT   28   30   27   29   73                                             
CONECT   29   28   74                                                       
CONECT   30   32   28   31                                                  
CONECT   31   30                                                            
CONECT   32   11   30   75   33                                             
CONECT   33   34    8   32   35                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   79   80   81                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

RDKit          3D

81 83  0  0  0  0  0  0  0  0999 V2000
    3.4215    7.2392    5.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    6.1571    4.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    5.6972    3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    6.2006    3.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    4.5834    2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    4.0429    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    4.2795    2.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(5a,8b,10b,14a)-16-[Methyl(2-hydroxyethyl)amino]-6,16-dioxo-3b-[[(2E)-2-methyl-2-butenoyl]oxy]-7b-hydroxycass-13(15)-en-19-Oate methyl ester	Generator
(5a,8b,10b,14a)-16-[Methyl(2-hydroxyethyl)amino]-6,16-dioxo-3b-[[(2E)-2-methyl-2-butenoyl]oxy]-7b-hydroxycass-13(15)-en-19-Oic acid methyl ester	Generator
(5alpha,8beta,10beta,14alpha)-16-[Methyl(2-hydroxyethyl)amino]-6,16-dioxo-3beta-[[(2E)-2-methyl-2-butenoyl]oxy]-7beta-hydroxycass-13(15)-en-19-Oate methyl ester	Generator
(5Α,8β,10β,14α)-16-[methyl(2-hydroxyethyl)amino]-6,16-dioxo-3β-[[(2E)-2-methyl-2-butenoyl]oxy]-7β-hydroxycass-13(15)-en-19-Oate methyl ester	Generator
(5Α,8β,10β,14α)-16-[methyl(2-hydroxyethyl)amino]-6,16-dioxo-3β-[[(2E)-2-methyl-2-butenoyl]oxy]-7β-hydroxycass-13(15)-en-19-Oic acid methyl ester	Generator

Chemical Formula

C₂₉H₄₃NO₈

Average Mass

533.6620 Da

Monoisotopic Mass

533.29887 Da

IUPAC Name

methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-10-oxo-tetradecahydrophenanthrene-1-carboxylate

Traditional Name

methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-10-oxo-decahydrophenanthrene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])N(C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H43NO8/c1-8-16(2)26(35)38-20-11-12-28(4)19-10-9-18(15-21(32)30(6)13-14-31)17(3)22(19)23(33)24(34)25(28)29(20,5)27(36)37-7/h8,15,17,19-20,22-23,25,31,33H,9-14H2,1-7H3/b16-8+,18-15+/t17-,19-,20-,22-,23+,25+,28+,29-/m0/s1

InChI Key

RUAWWDDRKTUSSV-FCSSCMSXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Erythrophleum fordii	JEOL database	Du, D., et al, Phytochem. 71, 1749 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

Cassane diterpenoid
Diterpenoid
6-hydroxysteroid
Hydroxysteroid
Oxosteroid
7-oxosteroid
Hydrophenanthrene
Phenanthrene
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary carboxylic acid amide
Secondary alcohol
Ketone
Carboxamide group
Carboxylic acid ester
Alkanolamine
Carboxylic acid derivative
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.73	ALOGPS
logP	2.76	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	-0.018	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	142.11 m³·mol⁻¹	ChemAxon
Polarizability	58.96 Å³	ChemAxon
Number of Rings	3	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

49780242

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Du, D., et al. (2010). Du, D., et al, Phytochem. 71, 1749 (2010). Phytochem..

Showing NP-Card for 3beta-tigloyloxynorerythrosuamide (NP0039643)

MOL for NP0039643 (3beta-tigloyloxynorerythrosuamide)

3D MOL for NP0039643 (3beta-tigloyloxynorerythrosuamide)

3D SDF for NP0039643 (3beta-tigloyloxynorerythrosuamide)

3D-SDF for NP0039643 (3beta-tigloyloxynorerythrosuamide)

PDB for NP0039643 (3beta-tigloyloxynorerythrosuamide)

3D PDB for NP0039643 (3beta-tigloyloxynorerythrosuamide)

SMILES for NP0039643 (3beta-tigloyloxynorerythrosuamide)

INCHI for NP0039643 (3beta-tigloyloxynorerythrosuamide)

Structure for NP0039643 (3beta-tigloyloxynorerythrosuamide)

3D Structure for NP0039643 (3beta-tigloyloxynorerythrosuamide)