NP-MRD: Showing NP-Card for esulatin L (NP0036095)

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Record Information

Version

2.0

Created at

2021-06-20 19:21:36 UTC

Updated at

2021-06-30 00:07:34 UTC

NP-MRD ID

NP0036095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

esulatin L

Provided By

JEOL Database JEOL Logo

Description

Esulatin L, (rel)- belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. esulatin L is found in Euphorbia esula. esulatin L was first documented in 2011 (Vasas, A., et al.). Based on a literature review very few articles have been published on Esulatin L, (rel)-.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121213D          

101103  0  0  0  0            999 V2000
   -2.6958   -2.0051    2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -1.8178    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.4419    0.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0416   -0.5999    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.7415    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    1.2699    0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    1.4805    0.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9367    2.9837   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    1.1812    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -2.6817   -0.7700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5788   -2.5245   -2.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5237   -1.1282   -2.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -0.5991   -3.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -1.1864   -3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.8301   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    1.5261   -3.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    2.8797   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    3.4915   -4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    2.8497   -4.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.5324   -4.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -3.1830   -2.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3596   -4.7202   -2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -2.7245   -3.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -2.9214   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -1.8590   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -1.7510   -0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1231   -1.7102   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -0.4811    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    0.6346    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.6412    2.1134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5188   -1.8436    2.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -2.0469    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -3.3343    3.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -1.2979    2.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    0.5878    2.9783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2089    1.3991    3.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3783    2.2332    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.2622    2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    3.0580    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    3.8691    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    3.1407    2.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.2819    3.3301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3240   -0.4408    4.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -0.4842    5.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -1.2118    6.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -0.0166    5.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -0.5932    2.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1989   -1.9610    1.9958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1128   -2.7208    3.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -3.9921    3.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -4.6564    4.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -4.5230    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -1.9011    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502   -2.2500    3.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -0.9008   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    1.1329   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    3.3964    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    3.2059   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    3.5102   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    1.4529    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    0.1150    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083    1.7345    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -2.8648   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -3.5834   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -3.0381   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    1.0379   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    3.4439   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    4.5453   -4.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    1.0502   -4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -5.1468   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -5.2216   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -4.9880   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -3.2183   -4.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -2.9726   -4.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -1.6445   -3.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -3.7247   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -1.0314   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -2.6287    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182   -0.8622   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.6273   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -1.6112   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -4.1722    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -3.4515    3.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -3.3197    4.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    0.2476    3.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    1.2027    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    2.7043    4.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    1.6303    5.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    3.0403    4.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    3.2252   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    4.6525    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    4.3297    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745    0.6651    3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -1.1979    7.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -2.2504    6.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -0.7137    7.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -0.0048    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -2.5127    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -4.5745    4.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -5.7180    4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -4.1963    5.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 97  1  6  0  0  0
 25 24  2  0  0  0  0
 48 49  1  0  0  0  0
 30 35  1  0  0  0  0
 43 44  1  0  0  0  0
 35 36  1  0  0  0  0
 44 46  2  0  0  0  0
 36 42  1  0  0  0  0
 49 50  1  0  0  0  0
 24 21  1  0  0  0  0
 50 51  1  0  0  0  0
  3  2  1  0  0  0  0
 31 32  1  0  0  0  0
 21 11  1  0  0  0  0
 32 33  1  0  0  0  0
  2  1  2  3  0  0  0
 32 34  2  0  0  0  0
 11 10  1  0  0  0  0
 44 45  1  0  0  0  0
 28 29  2  0  0  0  0
 50 52  2  0  0  0  0
 28 26  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  7  1  0  0  0  0
 26 25  1  0  0  0  0
  5  6  2  0  0  0  0
 42 43  1  0  0  0  0
 36 38  1  6  0  0  0
  2 48  1  0  0  0  0
 38 39  1  0  0  0  0
 30 31  1  1  0  0  0
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 48 47  1  0  0  0  0
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 21 22  1  6  0  0  0
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 13 14  2  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
 30 28  1  0  0  0  0
 15 16  2  0  0  0  0
 21 23  1  0  0  0  0
 16 17  1  0  0  0  0
 42 47  1  0  0  0  0
 17 18  2  0  0  0  0
 26 27  1  0  0  0  0
 18 19  1  0  0  0  0
 10  3  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 36 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 25 77  1  0  0  0  0
 24 76  1  0  0  0  0
 11 65  1  6  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
  3 55  1  6  0  0  0
 26 78  1  1  0  0  0
 48 98  1  6  0  0  0
 42 93  1  6  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
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  9 62  1  0  0  0  0
M  END

     RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
   -2.6958   -2.0051    2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -1.8178    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.4419    0.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0416   -0.5999    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.7415    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    1.2699    0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    1.4805    0.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9367    2.9837   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    1.1812    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -2.6817   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -2.5245   -2.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5237   -1.1282   -2.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -0.5991   -3.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -1.1864   -3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.8301   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1263    2.8797   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    3.4915   -4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    2.8497   -4.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.5324   -4.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -3.1830   -2.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3596   -4.7202   -2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5188   -1.8436    2.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -2.0469    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -3.3343    3.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -1.2979    2.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    0.5878    2.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3991    3.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3783    2.2332    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.2622    2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    3.0580    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    3.8691    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    3.1407    2.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121213D          

101103  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0036095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])N=C2[H])C(\C([H])=C([H])\[C@]([H])(C(=O)[C@@]2(OC(=O)C([H])([H])[H])C([H])([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H49NO13/c1-20(2)34(45)49-28-17-29(50-35(46)27-13-12-16-39-18-27)36(9,10)15-14-21(3)32(44)38(52-26(8)43)19-37(11,51-25(7)42)33(48-24(6)41)30(38)31(22(28)4)47-23(5)40/h12-16,18,20-21,28-31,33H,4,17,19H2,1-3,5-11H3/b15-14+/t21-,28-,29-,30+,31+,33-,37-,38-/m1/s1

> <INCHI_KEY>
NWWAFYRYZZFJCW-YWRBSOBWSA-N

> <FORMULA>
C38H49NO13

> <MOLECULAR_WEIGHT>
727.804

> <EXACT_MASS>
727.320390642

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.22951319922119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,3aS,4R,6R,8R,12R,13aR)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.8589254599999983

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.966608186400823

> <JCHEM_PKA_STRONGEST_BASIC>
3.240806988612232

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
182.58610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,3aS,4R,6R,8R,12R,13aR)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-1H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
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  9 62  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.696  -2.005   2.432  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.664  -1.818   1.585  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.873  -1.442   0.118  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.042  -0.600   0.007  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.833   0.742   0.121  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.734   1.270   0.211  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.158   1.480   0.082  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.937   2.984  -0.066  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.963   1.181   1.342  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.098  -2.682  -0.770  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.579  -2.525  -2.225  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.524  -1.128  -2.595  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.621  -0.599  -3.186  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.660  -1.186  -3.434  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.394   0.830  -3.489  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.237   1.526  -3.128  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.126   2.880  -3.440  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.179   3.491  -4.102  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.312   2.850  -4.464  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.394   1.532  -4.149  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.176  -3.183  -2.508  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.360  -4.720  -2.599  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.354  -2.724  -3.889  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.859  -2.921  -1.412  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.674  -1.859  -1.284  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.746  -1.751  -0.217  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.123  -1.710  -0.878  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.538  -0.481   0.626  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.646   0.635   0.104  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.073  -0.641   2.113  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.519  -1.844   2.764  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.858  -2.047   2.887  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.121  -3.334   3.604  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.722  -1.298   2.460  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.494   0.588   2.978  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.209   1.399   3.251  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.378   2.233   4.524  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.040   2.262   2.100  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.057   3.058   2.002  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.016   3.869   0.744  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.953   3.141   2.828  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.143   0.282   3.330  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.324  -0.441   4.564  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.734  -0.484   5.418  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.343  -1.212   6.668  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.844  -0.017   5.217  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.512  -0.593   2.114  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.199  -1.961   1.996  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.113  -2.721   3.215  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.359  -3.992   3.115  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.318  -4.656   4.456  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.786  -4.523   2.099  0.00  0.00           O+0
HETATM   53  H   UNK     0      -3.727  -1.901   2.105  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.550  -2.250   3.479  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.995  -0.901  -0.244  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.707   1.133  -0.802  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.407   3.396   0.799  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.340   3.206  -0.957  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.892   3.510  -0.162  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.404   1.453   2.244  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.202   0.115   1.413  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.908   1.734   1.344  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.180  -2.865  -0.833  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.672  -3.583  -0.317  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.291  -3.038  -2.885  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.426   1.038  -2.594  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.241   3.444  -3.166  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.139   4.545  -4.365  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.320   1.050  -4.454  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.742  -5.147  -1.666  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.590  -5.222  -2.823  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.065  -4.988  -3.395  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.302  -3.218  -4.134  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.361  -2.973  -4.682  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.528  -1.645  -3.936  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.961  -3.725  -0.678  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.615  -1.031  -1.990  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.710  -2.629   0.435  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.218  -0.862  -1.567  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.311  -2.627  -1.448  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.917  -1.611  -0.132  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.756  -4.172   3.005  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.198  -3.451   3.755  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.635  -3.320   4.583  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.928   0.248   3.927  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.251   1.203   2.478  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.438   2.704   4.825  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.724   1.630   5.370  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.102   3.040   4.363  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.260   3.225  -0.106  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.769   4.652   0.855  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.957   4.330   0.552  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.875   0.665   3.215  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.180  -1.198   7.372  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.101  -2.250   6.432  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.510  -0.714   7.135  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.228  -0.005   1.234  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.291  -2.513   1.194  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.685  -4.574   4.883  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.556  -5.718   4.342  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.056  -4.196   5.117  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    3    1   48                                                  
CONECT    3    2    4   10   55                                             
CONECT    4    5    3                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   56                                             
CONECT    8    7   57   58   59                                             
CONECT    9    7   60   61   62                                             
CONECT   10   11    3   63   64                                             
CONECT   11   21   10   12   65                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   66                                                  
CONECT   17   16   18   67                                                  
CONECT   18   17   19   68                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   69                                                  
CONECT   21   24   11   22   23                                             
CONECT   22   21   70   71   72                                             
CONECT   23   21   73   74   75                                             
CONECT   24   25   21   76                                                  
CONECT   25   24   26   77                                                  
CONECT   26   28   25   27   78                                             
CONECT   27   26   79   80   81                                             
CONECT   28   29   26   30                                                  
CONECT   29   28                                                            
CONECT   30   35   31   47   28                                             
CONECT   31   32   30                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   82   83   84                                             
CONECT   34   32                                                            
CONECT   35   30   36   85   86                                             
CONECT   36   35   42   38   37                                             
CONECT   37   36   87   88   89                                             
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   90   91   92                                             
CONECT   41   39                                                            
CONECT   42   36   43   47   93                                             
CONECT   43   44   42                                                       
CONECT   44   43   46   45                                                  
CONECT   45   44   94   95   96                                             
CONECT   46   44                                                            
CONECT   47   97   48   30   42                                             
CONECT   48   49    2   47   98                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   99  100  101                                             
CONECT   52   50                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   42                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   47                                                            
CONECT   98   48                                                            
CONECT   99   51                                                            
CONECT  100   51                                                            
CONECT  101   51                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  206    0
END

RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
   -2.6958   -2.0051    2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -1.8178    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.4419    0.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0416   -0.5999    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.7415    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    1.2699    0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    1.4805    0.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9367    2.9837   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    1.1812    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -2.6817   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -2.5245   -2.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5237   -1.1282   -2.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -0.5991   -3.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -1.1864   -3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.8301   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    1.5261   -3.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    2.8797   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    3.4915   -4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    2.8497   -4.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.5324   -4.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -3.1830   -2.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3596   -4.7202   -2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -2.7245   -3.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -2.9214   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -1.8590   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -1.7510   -0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1231   -1.7102   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -0.4811    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    0.6346    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.6412    2.1134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5188   -1.8436    2.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -2.0469    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -3.3343    3.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -1.2979    2.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    0.5878    2.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3991    3.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3783    2.2332    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.2622    2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    3.0580    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    3.8691    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    3.1407    2.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.2819    3.3301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3240   -0.4408    4.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -0.4842    5.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -1.2118    6.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -0.0166    5.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -0.5932    2.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1989   -1.9610    1.9958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1128   -2.7208    3.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -3.9921    3.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -4.6564    4.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -4.5230    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -1.9011    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502   -2.2500    3.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -0.9008   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    1.1329   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    3.3964    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    3.2059   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    3.5102   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    1.4529    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    0.1150    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083    1.7345    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -2.8648   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -3.5834   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -3.0381   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    1.0379   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7099   -2.6287    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182   -0.8622   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.6273   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -1.6112   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -4.1722    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -3.4515    3.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -3.3197    4.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7237    1.6303    5.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8745    0.6651    3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -1.1979    7.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -2.2504    6.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2278   -0.0048    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -2.5127    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -4.5745    4.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -5.7180    4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -4.1963    5.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₉NO₁₃

Average Mass

727.8040 Da

Monoisotopic Mass

727.32039 Da

IUPAC Name

(2R,3R,3aS,4R,6R,8R,12R,13aR)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

Traditional Name

(2R,3R,3aS,4R,6R,8R,12R,13aR)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-1H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])N=C2[H])C(\C([H])=C([H])\[C@]([H])(C(=O)[C@@]2(OC(=O)C([H])([H])[H])C([H])([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H49NO13/c1-20(2)34(45)49-28-17-29(50-35(46)27-13-12-16-39-18-27)36(9,10)15-14-21(3)32(44)38(52-26(8)43)19-37(11,51-25(7)42)33(48-24(6)41)30(38)31(22(28)4)47-23(5)40/h12-16,18,20-21,28-31,33H,4,17,19H2,1-3,5-11H3/b15-14+/t21-,28-,29-,30+,31+,33-,37-,38-/m1/s1

InChI Key

NWWAFYRYZZFJCW-YWRBSOBWSA-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
Euphorbia esula	JEOL database	Vasas, A., et al, J. Nat. Prod. 74, 1453 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Jatrophane diterpenoid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alpha-acyloxy ketone
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

diterpenoid (CHEBI:68181 )

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	3.08	ALOGPS
logP	3.86	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	187.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	182.59 m³·mol⁻¹	ChemAxon
Polarizability	73.23 Å³	ChemAxon
Number of Rings	3	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

35518156

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53359850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vasas, A., et al. (2011). Vasas, A., et al, J. Nat. Prod. 74, 1453 (2011). J. Nat. Prod..

Showing NP-Card for esulatin L (NP0036095)

MOL for NP0036095 (esulatin L)

3D MOL for NP0036095 (esulatin L)

3D SDF for NP0036095 (esulatin L)

3D-SDF for NP0036095 (esulatin L)

PDB for NP0036095 (esulatin L)

3D PDB for NP0036095 (esulatin L)

SMILES for NP0036095 (esulatin L)

INCHI for NP0036095 (esulatin L)

Structure for NP0036095 (esulatin L)

3D Structure for NP0036095 (esulatin L)