NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate (NP0184316)

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Record Information

Version

2.0

Created at

2022-09-03 23:24:46 UTC

Updated at

2022-09-03 23:24:46 UTC

NP-MRD ID

NP0184316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate

Description

(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,13S,15R,16R)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2R)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]Heptadecan-15-yl 3-methylbut-3-enoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate is found in Euphorbia aleppica. Based on a literature review very few articles have been published on (1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,13S,15R,16R)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2R)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]Heptadecan-15-yl 3-methylbut-3-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201242D          

 50 54  0  0  1  0            999 V2000
    0.9007   -7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -6.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3543   -5.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -4.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -5.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -3.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9938   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -1.9661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3426   -1.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1427   -1.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2799   -0.6572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1604    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3432   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
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 21 16  1  1  0  0  0
 21  8  1  0  0  0  0
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 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
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 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 38 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 38  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 11 48  1  6  0  0  0
 10 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          2D

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 39 40  1  0
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 40 42  2  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 16  1  1
 21 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 10 48  1  0
 48 49  1  0
 48 50  1  0
 21 22  1  0
  8 21  1  0
 38 29  1  0
 12 13  1  0
 48 11  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 26 72  1  6
 28 76  1  0
 22 71  1  6
 29 77  1  1
 30 78  1  1
 33 79  1  0
 33 80  1  0
 33 81  1  0
 35 82  1  1
 36 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 43 91  1  6
 46 92  1  0
 46 93  1  0
 46 94  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  6
 19 68  1  0
 19 69  1  0
 19 70  1  0
 12 63  1  6
 11 62  1  1
 10 61  1  1
  9 59  1  0
  9 60  1  0
  8 58  1  1
  4 56  1  0
  4 57  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  1 51  1  0
  1 52  1  0
 49 95  1  0
 49 96  1  0
 49 97  1  0
 50 98  1  0
 50 99  1  0
 50100  1  0
M  END


  Mrv1652309042201242D          

 50 54  0  0  1  0            999 V2000
    0.9007   -7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -6.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -6.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -5.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -4.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -5.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -3.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -2.9611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9938   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -1.9661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3426   -1.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1427   -1.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2799   -0.6572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1604    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -1.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -1.9984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0355   -2.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   -3.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -2.3690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2480   -2.5364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5875   -3.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -4.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764   -4.9370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3089   -5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -5.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -1.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6047   -2.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4360   -2.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -3.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -1.4818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8767   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -1.1101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6958   -0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -1.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -0.5457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4238    0.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    1.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  1  0  0  0
 21  8  1  0  0  0  0
 21 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  1  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 38 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 38  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 11 48  1  6  0  0  0
 10 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)C(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)O[C@H](OC(C)=O)[C@@]11[C@H]2[C@@H]2[C@H](C[C@H]1OC(=O)CC(C)=C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O14/c1-15(2)12-24(42)47-23-13-22-25(33(22,9)10)28-34(11)31(45-19(6)39)35(49-21(8)41)14-16(3)27(44-18(5)38)26(35)29(48-30(43)17(4)37)36(23,28)32(50-34)46-20(7)40/h16-17,22-23,25-29,31-32,37H,1,12-14H2,2-11H3/t16-,17+,22-,23+,25-,26+,27-,28-,29+,31+,32-,34-,35+,36-/m0/s1

> <INCHI_KEY>
GDAYLEAQHVQBCO-JLEZXTOJSA-N

> <FORMULA>
C36H50O14

> <MOLECULAR_WEIGHT>
706.782

> <EXACT_MASS>
706.32005629

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
28.403010404675886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,13S,15R,16R)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2R)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0^{1,10}.0^{3,7}.0^{11,13}]heptadecan-15-yl 3-methylbut-3-enoate

> <JCHEM_LOGP>
2.009360853666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.99784094899271

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6745443689105874

> <JCHEM_POLAR_SURFACE_AREA>
187.25999999999996

> <JCHEM_REFRACTIVITY>
168.34820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,13S,15R,16R)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2R)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0^{1,10}.0^{3,7}.0^{11,13}]heptadecan-15-yl 3-methylbut-3-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.681 -13.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.420 -11.949   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.189 -12.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.528 -10.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.441  -9.015   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.885  -9.395   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.330  -7.304   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.348  -5.527   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.855  -5.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.434  -3.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.506  -2.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.000  -2.941   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.256  -1.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.033   0.658   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.351  -2.191   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.400  -3.730   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.933  -4.413   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.278  -6.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.065  -7.582   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.226  -6.895   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.421  -4.422   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.063  -4.735   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.697  -6.349   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.219  -7.991   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.327  -9.281   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.356  -9.216   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.910  -9.472   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.483 -10.821   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.116  -3.611   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.596  -4.040   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.147  -4.793   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.801  -5.113   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.243  -4.414   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.712  -6.441   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.460  -2.766   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.970  -2.173   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.516  -1.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.067  -2.072   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.899  -0.522   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.478  -1.704   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.231  -3.008   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.676  -0.226   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.944  -1.019   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.391   0.704   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.345   2.423   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.459   3.763   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.542   3.505   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.013  -2.189   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.191  -0.746   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.641  -2.255   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   48                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   15   43                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16    8   12   22                                             
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22   30   38                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   29   39   43                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   13   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   11   10   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,13S,15R,16R)-4,7,8,16-Tetrakis(acetyloxy)-2-{[(2R)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0,.0,.0,]heptadecan-15-yl 3-methylbut-3-enoic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₄

Average Mass

706.7820 Da

Monoisotopic Mass

706.32006 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H](O)C(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)O[C@H](OC(C)=O)[C@@]11[C@H]2[C@@H]2[C@H](C[C@H]1OC(=O)CC(C)=C)C2(C)C

InChI Identifier

InChI=1S/C36H50O14/c1-15(2)12-24(42)47-23-13-22-25(33(22,9)10)28-34(11)31(45-19(6)39)35(49-21(8)41)14-16(3)27(44-18(5)38)26(35)29(48-30(43)17(4)37)36(23,28)32(50-34)46-20(7)40/h16-17,22-23,25-29,31-32,37H,1,12-14H2,2-11H3/t16-,17+,22-,23+,25-,26+,27-,28-,29+,31+,32-,34-,35+,36-/m0/s1

InChI Key

GDAYLEAQHVQBCO-JLEZXTOJSA-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 aleppica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Carane monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
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

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

163192983

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate (NP0184316)

MOL for NP0184316 ((1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate)

3D MOL for NP0184316 ((1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate)

3D SDF for NP0184316 ((1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate)

3D-SDF for NP0184316 ((1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate)

PDB for NP0184316 ((1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate)

3D PDB for NP0184316 ((1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate)

SMILES for NP0184316 ((1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate)

INCHI for NP0184316 ((1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate)

Structure for NP0184316 ((1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate)

3D Structure for NP0184316 ((1r,2r,3r,4s,5s,7r,8r,9s,10r,11s,13s,15r,16r)-4,7,8,16-tetrakis(acetyloxy)-2-{[(2r)-2-hydroxypropanoyl]oxy}-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl 3-methylbut-3-enoate)