NP-MRD: Showing NP-Card for 4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate (NP0315965)

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Record Information

Version

1.0

Created at

2022-09-11 14:51:35 UTC

Updated at

2022-09-11 14:51:35 UTC

NP-MRD ID

NP0315965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate

Description

4,5,11,12-Tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]Tritriacontan-33-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate is found in Convolvulus scammonia. 4,5,11,12-Tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]Tritriacontan-33-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251514542D          

 89 93  0  0  0  0            999 V2000
   14.5061   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2483   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4407   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8909   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0833   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7913   -2.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2415   -2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993   -3.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495   -4.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841   -3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0765   -3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8187   -2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836   -0.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    0.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END


  Mrv1533004251514542D          

 89 93  0  0  0  0            999 V2000
   14.5061   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2483   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4407   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8909   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0833   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7913   -2.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2415   -2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993   -3.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495   -4.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5941    2.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363    3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709    3.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    4.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7798    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296    1.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3950    0.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4224    0.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9447    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7523    0.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7575    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4028    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952    0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9526    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948    1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2447    2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869    3.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0522    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3100    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180    0.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7260   -1.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032   -0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534   -1.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3686   -1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761   -1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6606   -0.2619    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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 57 63  1  0  0  0  0
 63 64  1  0  0  0  0
 46 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 72 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 66 80  1  0  0  0  0
 80 81  1  0  0  0  0
  6 81  1  0  0  0  0
 44 82  1  0  0  0  0
 19 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  4  0  0  0
 86 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1CCCCCCCCCC(=O)OC2C(OC3OC(C)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(C)OC(OC3C(OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)OC3C(OC(C)C(OC(C)=O)C3OC(C)=O)O1)C2OC(=O)C(C)=CC

> <INCHI_IDENTIFIER>
InChI=1S/C61H92O28/c1-15-17-23-26-42-27-24-21-19-18-20-22-25-28-44(70)85-51-47(87-59-53(82-41(14)69)49(79-38(11)66)45(32(5)74-59)76-35(8)63)33(6)75-60(54(51)86-57(71)30(3)16-2)88-56-52(81-40(13)68)48(78-37(10)65)43(29-72-34(7)62)84-61(56)89-55-50(80-39(12)67)46(77-36(9)64)31(4)73-58(55)83-42/h16,31-33,42-43,45-56,58-61H,15,17-29H2,1-14H3

> <INCHI_KEY>
XMHBNVOKTWBGOR-UHFFFAOYSA-N

> <FORMULA>
C61H92O28

> <MOLECULAR_WEIGHT>
1273.379

> <EXACT_MASS>
1272.577512322

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
130.74300649742142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
7.33366321

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.48378954923396

> <JCHEM_POLAR_SURFACE_AREA>
336.84

> <JCHEM_REFRACTIVITY>
297.3248

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate

> <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      27.078  -2.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.597  -0.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.089  -0.600   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.063  -1.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.556  -1.433   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.529  -2.581   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.010  -4.044   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.984  -5.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.465  -6.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.439  -7.803   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.932  -7.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.450  -6.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.943  -5.711   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.462  -4.248   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.954  -3.933   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.436  -1.818   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.463  -0.670   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.965  -2.156   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.484  -0.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.977  -0.378   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.950  -1.526   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.443  -1.212   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.962   0.251   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.454   0.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.973   2.029   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.428  -0.582   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.921  -0.267   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.439   1.195   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.466   2.344   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.932   1.510   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.909  -2.045   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.883  -3.193   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.375  -2.878   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.894  -1.416   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.349  -4.027   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.417  -2.360   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.898  -3.823   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.872  -4.971   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.364  -4.656   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.353  -6.434   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.496   1.085   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.988   1.399   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.522   2.233   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.029   1.918   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.708   3.103   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.216   2.788   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.242   3.936   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.108   5.363   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.601   5.677   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.575   4.529   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.120   7.140   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.749   3.622   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.776   4.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      19.295   6.233   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      17.119   5.969   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      19.207   7.629   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.615   1.470   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.122   1.155   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      21.149   2.303   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      22.656   1.989   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      23.137   0.526   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      23.682   3.137   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      17.588   0.322   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      16.697   1.325   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      18.204   1.011   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      18.214   0.176   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.552   0.974   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      16.044   1.289   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      15.563   2.752   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      14.056   3.066   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      16.590   3.900   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      18.578   2.122   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      18.097   3.585   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      19.123   4.733   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      18.642   6.196   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      20.631   4.418   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      20.086   1.807   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      21.112   2.956   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      20.567   0.345   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      19.541  -0.804   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      20.022  -2.267   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      13.511   0.455   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      15.018   0.141   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      15.499  -1.322   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      14.473  -2.471   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      17.007  -1.637   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      17.488  -3.100   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      18.995  -3.415   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      18.033  -0.489   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   81                                                  
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   82                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   22   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   20   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   82                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   64                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52   58   63                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   57   64                                                       
CONECT   64   63   46   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   80                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   67   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   72   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   66   81                                                  
CONECT   81   80    6                                                       
CONECT   82   44   19   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87   89                                                  
CONECT   87   86   88                                                       
CONECT   88   87                                                            
CONECT   89   86                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  186    0
END

View in JSmol

Synonyms

Value	Source
4,5,11,12-Tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0,.0,]tritriacontan-33-yl 2-methylbut-2-enoic acid	Generator
4,5,11,12-Tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₆₁H₉₂O₂₈

Average Mass

1273.3790 Da

Monoisotopic Mass

1272.57751 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC1CCCCCCCCCC(=O)OC2C(OC3OC(C)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(C)OC(OC3C(OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)OC3C(OC(C)C(OC(C)=O)C3OC(C)=O)O1)C2OC(=O)C(C)=CC

InChI Identifier

InChI=1S/C61H92O28/c1-15-17-23-26-42-27-24-21-19-18-20-22-25-28-44(70)85-51-47(87-59-53(82-41(14)69)49(79-38(11)66)45(32(5)74-59)76-35(8)63)33(6)75-60(54(51)86-57(71)30(3)16-2)88-56-52(81-40(13)68)48(78-37(10)65)43(29-72-34(7)62)84-61(56)89-55-50(80-39(12)67)46(77-36(9)64)31(4)73-58(55)83-42/h16,31-33,42-43,45-56,58-61H,15,17-29H2,1-14H3

InChI Key

XMHBNVOKTWBGOR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Convolvulus scammonia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Macrolide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	4.07	ALOGPS
logP	7.33	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	336.84 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	297.32 m³·mol⁻¹	ChemAxon
Polarizability	130.74 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate (NP0315965)

MOL for NP0315965 (4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate)

3D MOL for NP0315965 (4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate)

3D SDF for NP0315965 (4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate)

3D-SDF for NP0315965 (4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate)

PDB for NP0315965 (4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate)

3D PDB for NP0315965 (4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate)

SMILES for NP0315965 (4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate)

INCHI for NP0315965 (4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate)

Structure for NP0315965 (4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate)

3D Structure for NP0315965 (4,5,11,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-13,31-dimethyl-27-oxo-17-pentyl-30-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-33-yl 2-methylbut-2-enoate)