NP-MRD: Showing NP-Card for {4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate (NP0190349)

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Record Information

Version

2.0

Created at

2022-09-04 07:00:17 UTC

Updated at

2022-09-04 07:00:17 UTC

NP-MRD ID

NP0190349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate

Description

{4-[(2,3-Dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]Hexadec-2-en-7-yl}methyl hexadecanoate belongs to the class of organic compounds known as glycidol esters. Glycidol esters are compounds containing an ester derivative of glycidol (2,3-Epoxy-1-propanol). {4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate is found in Euphorbia kansui. {4-[(2,3-Dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]Hexadec-2-en-7-yl}methyl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506142D          

 64 68  0  0  0  0            999 V2000
    0.8757  -12.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047  -12.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336  -12.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626  -12.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915  -12.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3060  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0205  -12.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4494  -12.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1639  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783  -12.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928  -13.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3073  -12.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0218  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362  -12.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855  -11.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1093  -11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9471  -11.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5896  -10.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0725  -10.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4975   -9.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7550   -9.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4104  -10.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8541  -11.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5050  -12.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2504  -13.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9055  -14.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3079  -14.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0866  -14.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5154  -14.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5465  -15.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1742  -16.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3731  -15.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4042  -16.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2054  -17.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331  -17.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9515  -13.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3685  -13.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1129  -13.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252  -13.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3261  -12.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0531  -11.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1403  -10.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8382  -10.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8063  -11.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5681  -10.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2661  -11.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9960  -10.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6940  -11.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4239  -10.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1218  -11.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8517  -10.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5497  -11.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2796  -10.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9776  -11.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7075  -10.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 20 47  1  0  0  0  0
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 49 50  2  0  0  0  0
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 52 54  1  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

154158  0  0  0  0  0  0  0  0999 V2000
   15.6906   -4.6303    2.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3907   -4.6317    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387   -3.5595    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359   -2.1814    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4082   -1.8559    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2423   -1.8831   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1694   -0.8958    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0427   -0.9165   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631   -2.2400   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2351   -2.3404   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -1.4104   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -1.6331   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -0.7222   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6806    0.7447   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    1.5605    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148    1.2558   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0402    1.4083   -0.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    1.0893   -1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.1751   -1.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1456    0.8282   -2.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.0614   -1.5290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8283   -0.5419   -0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9564    0.5951    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8037    1.7524   -0.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3652    1.7729   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    3.0040   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    3.5476   -3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5327    5.9278    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9009    6.1729    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    8.1376    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    8.3924   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7618    2.7901   -0.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4709    2.3930   -0.7745 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2989    0.2153    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -0.5911   -0.1397 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.5356   -5.0524    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8085   -6.5588    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2322   -7.0413    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -1.0669   -0.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7773   -2.0378    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251506142D          

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> <DATABASE_ID>
NP0190349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC12OC1C1C3C(C)(C)C3(CC(C)C3(C=C(C)C(OC(=O)C(C)C(C)C)C3(O)C2O)C1=O)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H90O10/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-41(55)61-36-52-47(64-52)43-44-50(8,9)53(44,63-42(56)33-31-29-27-24-19-17-15-13-11-2)35-39(6)51(45(43)57)34-38(5)46(54(51,60)49(52)59)62-48(58)40(7)37(3)4/h34,37,39-40,43-44,46-47,49,59-60H,10-33,35-36H2,1-9H3

> <INCHI_KEY>
DQVMDPSQAAGKSN-UHFFFAOYSA-N

> <FORMULA>
C54H90O10

> <MOLECULAR_WEIGHT>
899.304

> <EXACT_MASS>
898.653399098

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
108.84122207470327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
13.33628503466667

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.990532470584192

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928645332706212

> <JCHEM_PKA_STRONGEST_BASIC>
-3.831018318196059

> <JCHEM_POLAR_SURFACE_AREA>
148.95999999999998

> <JCHEM_REFRACTIVITY>
249.9808000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.635 -23.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.968 -23.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.302 -23.084   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.636 -23.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.969 -23.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.303 -23.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.637 -23.084   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.970 -23.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.304 -23.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.638 -23.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.972 -23.084   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.305 -23.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.639 -23.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.973 -23.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.306 -23.084   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.640 -23.854   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.640 -25.394   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      22.974 -23.084   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      24.307 -23.854   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.641 -23.084   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.800 -21.794   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.337 -21.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.901 -21.272   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.101 -20.210   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.002 -18.962   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.929 -17.857   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.276 -18.097   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.633 -20.367   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.461 -21.724   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.809 -23.179   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.884 -24.282   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.270 -23.822   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.334 -25.026   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.690 -26.435   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.441 -27.779   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.162 -26.246   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      27.095 -27.357   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      27.525 -28.836   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      29.020 -29.204   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      26.459 -29.947   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.963 -29.579   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.888 -31.426   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.383 -31.794   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.822 -32.537   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.909 -24.728   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      26.821 -25.818   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      26.344 -24.470   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      25.434 -25.713   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      28.609 -22.565   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      29.966 -21.837   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      31.995 -19.649   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      33.298 -20.470   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      33.238 -22.009   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      34.661 -19.752   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.963 -20.573   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      37.326 -19.855   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      38.629 -20.676   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      39.991 -19.959   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      41.294 -20.780   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      42.657 -20.062   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      43.959 -20.883   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      45.322 -20.165   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      46.625 -20.986   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      47.987 -20.268   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   47                                             
CONECT   21   20   22                                                       
CONECT   22   21   20   23                                                  
CONECT   23   22   24   49                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   24   29   51                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   45   49                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   36   32   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   20   48                                                  
CONECT   48   47                                                            
CONECT   49   32   23   50                                                  
CONECT   50   49                                                            
CONECT   51   28   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Value	Source
{4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0,.0,.0,]hexadec-2-en-7-yl}methyl hexadecanoic acid	Generator
{4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoic acid	Generator

Chemical Formula

C₅₄H₉₀O₁₀

Average Mass

899.3040 Da

Monoisotopic Mass

898.65340 Da

IUPAC Name

{4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate

Traditional Name

{4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC12OC1C1C3C(C)(C)C3(CC(C)C3(C=C(C)C(OC(=O)C(C)C(C)C)C3(O)C2O)C1=O)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C54H90O10/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-41(55)61-36-52-47(64-52)43-44-50(8,9)53(44,63-42(56)33-31-29-27-24-19-17-15-13-11-2)35-39(6)51(45(43)57)34-38(5)46(54(51,60)49(52)59)62-48(58)40(7)37(3)4/h34,37,39-40,43-44,46-47,49,59-60H,10-33,35-36H2,1-9H3

InChI Key

DQVMDPSQAAGKSN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia kansui	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycidol esters. Glycidol esters are compounds containing an ester derivative of glycidol (2,3-Epoxy-1-propanol).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Glycidol esters

Alternative Parents

Substituents

Glycidol ester
Tricarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
1,2-diol
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	8.48	ALOGPS
logP	13.34	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.96 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	249.98 m³·mol⁻¹	ChemAxon
Polarizability	108.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21123812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate (NP0190349)

MOL for NP0190349 ({4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate)

3D MOL for NP0190349 ({4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate)

3D SDF for NP0190349 ({4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate)

3D-SDF for NP0190349 ({4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate)

PDB for NP0190349 ({4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate)

3D PDB for NP0190349 ({4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate)

SMILES for NP0190349 ({4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate)

INCHI for NP0190349 ({4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate)

Structure for NP0190349 ({4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate)

3D Structure for NP0190349 ({4-[(2,3-dimethylbutanoyl)oxy]-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0¹,⁵.0⁷,⁹.0¹¹,¹³]hexadec-2-en-7-yl}methyl hexadecanoate)