NP-MRD: Showing NP-Card for 5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate (NP0214576)

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Record Information

Version

2.0

Created at

2022-09-05 13:55:04 UTC

Updated at

2022-09-05 13:55:05 UTC

NP-MRD ID

NP0214576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate

Description

77573-06-9 Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate is found in Euphorbia ebracteolata. 77573-06-9 Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504562D          

 45 49  0  0  0  0            999 V2000
  -12.1999    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4855    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7710    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0565    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3421    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6276    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    2.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    4.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    4.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    5.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    5.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    6.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    6.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    5.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7355    4.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0171    4.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    3.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    3.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    2.2288    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
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 37 38  1  0  0  0  0
 19 38  1  0  0  0  0
 22 38  1  0  0  0  0
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 28 40  1  0  0  0  0
 22 40  1  0  0  0  0
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 27 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
   12.9093    0.2692   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    0.1906    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688    1.2365    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    1.0879   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3766   -0.2915   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986   -0.4312   -1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2962    0.5250   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    0.6646    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 19 77  1  1
 21 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 41 98  1  1
 42 99  1  0
 42100  1  0
 42101  1  0
 40 96  1  0
 40 97  1  0
 39 95  1  1
 38 94  1  1
 26 82  1  1
 27 83  1  0
 29 84  1  0
 29 85  1  0
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 33 91  1  0
 35 92  1  6
 37 93  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 45105  1  0
 45106  1  0
 45107  1  0
M  END


  Mrv1533004161504562D          

 45 49  0  0  0  0            999 V2000
  -12.1999    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4855    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7710    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0565    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3421    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6276    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    2.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    4.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    4.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    5.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    5.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    6.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    6.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    5.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    6.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    5.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    4.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    4.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    3.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    3.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    2.2288    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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  2  0  0  0  0
 27 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1C(C)=CC23C(C)CC4C(C(C=C5COC(C)(C)OC5C12O)C3=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(40)44-34-26(2)24-38-27(3)22-30-32(36(30,4)5)29(33(38)41)23-28-25-43-37(6,7)45-35(28)39(34,38)42/h23-24,27,29-30,32,34-35,42H,8-22,25H2,1-7H3

> <INCHI_KEY>
FGFHNMBIMRVWIW-UHFFFAOYSA-N

> <FORMULA>
C39H62O6

> <MOLECULAR_WEIGHT>
626.919

> <EXACT_MASS>
626.454639716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
75.83716958166312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
8.916146544333333

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.144752143264661

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.15233524519602

> <JCHEM_PKA_STRONGEST_BASIC>
-4.04388466660721

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
179.8253

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -22.773   7.508   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.440   6.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.106   7.508   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.772   6.738   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.439   7.508   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.105   6.738   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.771   7.508   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.437   6.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.104   7.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.770   6.738   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.436   7.508   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.103   6.738   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.769   7.508   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.435   6.738   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.102   7.508   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.768   6.738   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.768   5.198   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.434   7.508   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.101   6.738   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.039   5.197   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.560   4.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.475   6.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.398   4.862   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.519   3.598   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.945   4.489   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.140   5.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.023   7.054   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.751   8.023   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.114   9.466   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.620   9.942   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.460  11.474   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.054  12.102   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.193  11.198   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.866  12.583   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.673  10.775   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.033   9.666   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.373   9.038   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.315   7.393   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.032   8.245   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.591   7.104   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.543   5.894   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.411   6.388   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.602   7.365   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.736   5.603   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.100   4.160   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   38                                                  
CONECT   20   19   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   38   40                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   42                                                  
CONECT   27   26   28   42                                                  
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   19   22   39                                             
CONECT   39   38                                                            
CONECT   40   28   22   41                                                  
CONECT   41   40                                                            
CONECT   42   27   26   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   20                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoic acid	Generator

Chemical Formula

C₃₉H₆₂O₆

Average Mass

626.9190 Da

Monoisotopic Mass

626.45464 Da

IUPAC Name

5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate

Traditional Name

5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1C(C)=CC23C(C)CC4C(C(C=C5COC(C)(C)OC5C12O)C3=O)C4(C)C

InChI Identifier

InChI=1S/C39H62O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(40)44-34-26(2)24-38-27(3)22-30-32(36(30,4)5)29(33(38)41)23-28-25-43-37(6,7)45-35(28)39(34,38)42/h23-24,27,29-30,32,34-35,42H,8-22,25H2,1-7H3

InChI Key

FGFHNMBIMRVWIW-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 ebracteolata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Ketal
Fatty acid ester
Meta-dioxane
Tertiary alcohol
Carboxylic acid ester
Ketone
Acetal
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
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	8.02	ALOGPS
logP	8.92	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	179.83 m³·mol⁻¹	ChemAxon
Polarizability	75.84 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

187134

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate (NP0214576)

MOL for NP0214576 (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate)

3D MOL for NP0214576 (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate)

3D SDF for NP0214576 (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate)

3D-SDF for NP0214576 (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate)

PDB for NP0214576 (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate)

3D PDB for NP0214576 (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate)

SMILES for NP0214576 (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate)

INCHI for NP0214576 (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate)

Structure for NP0214576 (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate)

3D Structure for NP0214576 (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0¹,⁵.0⁶,¹¹.0¹⁴,¹⁶]nonadeca-2,11-dien-4-yl hexadecanoate)