NP-MRD: Showing NP-Card for 6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate (NP0286496)

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Record Information

Version

2.0

Created at

2022-09-09 15:05:52 UTC

Updated at

2022-09-09 15:05:52 UTC

NP-MRD ID

NP0286496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate

Description

6-Methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate 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. 6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate is found in Ipomoea pes-caprae. 6-Methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171504082D          

 81 86  0  0  0  0            999 V2000
   10.0283   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8079   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2111   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8347   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2379   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0175   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6411   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4207   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443   -3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8239   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4475   -3.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9798   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7593   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3830   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271   -3.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8507   -4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7862   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2539   -4.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0980   -5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7216   -5.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2539   -0.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1893    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9689    0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5657    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7216    1.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7862    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1625    1.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9152   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2916   -0.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4475   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271    0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  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
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
 22 53  1  0  0  0  0
 53 54  1  0  0  0  0
 16 55  1  0  0  0  0
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M  END


  Mrv1533004171504082D          

 81 86  0  0  0  0            999 V2000
   10.0283   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8079   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2111   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8347   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2379   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0175   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6411   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4207   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443   -3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8239   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4475   -3.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9798   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7593   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3830   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271   -3.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8507   -4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6302   -3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7862   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2539   -4.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0980   -5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7216   -5.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4758   -7.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1535  -10.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1083  -10.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8507   -7.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271   -7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4475   -7.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8239   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443   -7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4207   -6.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5766   -5.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3561   -5.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5120   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1625   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3184   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6948   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8507   -0.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6302   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2539   -0.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0334   -0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6571   -0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1893    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9689    0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5657    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7216    1.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7862    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1625    1.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9152   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2916   -0.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4475   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271    0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3830    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8549    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7593    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9152    2.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9798    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3561    1.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8239    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443    0.2254    0.0000 O   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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 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
 51 52  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
 22 53  1  0  0  0  0
 53 54  1  0  0  0  0
 16 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 60 68  1  0  0  0  0
 68 69  1  0  0  0  0
 58 70  1  0  0  0  0
 15 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 72 80  1  0  0  0  0
 80 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC2C3O)OC(C)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H102O23/c1-8-10-12-13-14-15-18-21-26-30-38(60)77-53-52(81-55-46(68)43(65)40(62)32(4)71-55)49(78-54-45(67)42(64)39(61)31(3)70-54)35(7)74-58(53)79-48-34(6)73-56-47(69)50(48)76-37(59)29-25-22-19-16-17-20-24-28-36(27-23-11-9-2)75-57-51(80-56)44(66)41(63)33(5)72-57/h31-36,39-58,61-69H,8-30H2,1-7H3

> <INCHI_KEY>
NNQOYMNQPOXGDT-UHFFFAOYSA-N

> <FORMULA>
C58H102O23

> <MOLECULAR_WEIGHT>
1167.431

> <EXACT_MASS>
1166.681189544

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
129.54704298521506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
7.057486222666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.185266193213605

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755159205913742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
326.97

> <JCHEM_REFRACTIVITY>
284.7963

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      18.720  -4.116   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.175  -3.612   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.794  -4.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.958  -5.124   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.413  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.577  -5.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.033  -5.124   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.197  -6.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.652  -5.628   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.816  -6.636   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.271  -6.132   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      34.435  -7.140   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      33.562  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      35.017  -4.116   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.182  -5.124   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      35.890  -6.636   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      37.055  -7.644   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.510  -7.140   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.801  -5.628   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      39.674  -8.149   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      39.383  -9.661   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      40.547 -10.669   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      40.301 -12.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.045 -10.988   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      40.249  -9.669   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      42.584 -10.958   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      43.329  -9.610   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      43.380 -12.277   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.920 -12.247   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      42.636 -13.625   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      41.096 -13.655   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      40.088 -14.819   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      38.669 -14.220   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.585 -15.757   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.211 -16.453   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.127 -17.991   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.753 -18.687   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.669 -20.224   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.055 -14.702   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.890 -13.693   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.435 -14.198   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.271 -13.189   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.816 -13.693   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.652 -12.685   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.943 -11.173   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.398 -10.669   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.689  -9.157   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.144  -8.653   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      33.491  -7.258   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      35.308  -9.661   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      36.764  -9.157   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.928 -10.165   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      37.637 -11.677   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      37.637  -4.620   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      37.928  -3.108   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      39.383  -2.604   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      36.764  -2.100   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      37.055  -0.587   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      38.510  -0.083   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      39.674  -1.091   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      41.129  -0.587   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      42.293  -1.596   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      41.420   0.925   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      42.875   1.429   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      40.256   1.933   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      40.547   3.445   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      38.801   1.429   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      37.637   2.437   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      35.308  -2.604   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      34.144  -1.596   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      34.435  -0.083   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      35.890   0.421   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      36.182   1.933   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      37.062   3.196   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      35.017   2.941   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      35.308   4.453   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      33.562   2.437   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      32.398   3.445   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      33.271   0.925   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      31.816   0.421   0.000  0.00  0.00           O+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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   70                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   52                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   53                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   34   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   18   53                                                  
CONECT   53   52   22   54                                                  
CONECT   54   53                                                            
CONECT   55   16   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   70                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   60   69                                                  
CONECT   69   68                                                            
CONECT   70   58   15   71                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   80                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   72   81                                                  
CONECT   81   80                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  172    0
END

View in JSmol

Synonyms

Value	Source
6-Methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0,]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoic acid	Generator
6-Methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoic acid	Generator

Chemical Formula

C₅₈H₁₀₂O₂₃

Average Mass

1167.4310 Da

Monoisotopic Mass

1166.68119 Da

IUPAC Name

6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate

Traditional Name

6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC2C3O)OC(C)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C58H102O23/c1-8-10-12-13-14-15-18-21-26-30-38(60)77-53-52(81-55-46(68)43(65)40(62)32(4)71-55)49(78-54-45(67)42(64)39(61)31(3)70-54)35(7)74-58(53)79-48-34(6)73-56-47(69)50(48)76-37(59)29-25-22-19-16-17-20-24-28-36(27-23-11-9-2)75-57-51(80-56)44(66)41(63)33(5)72-57/h31-36,39-58,61-69H,8-30H2,1-7H3

InChI Key

NNQOYMNQPOXGDT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea pes-caprae	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
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
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	3.29	ALOGPS
logP	7.06	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	326.97 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	284.8 m³·mol⁻¹	ChemAxon
Polarizability	129.55 Å³	ChemAxon
Number of Rings	6	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

73802259

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate (NP0286496)

MOL for NP0286496 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate)

3D MOL for NP0286496 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate)

3D SDF for NP0286496 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate)

3D-SDF for NP0286496 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate)

PDB for NP0286496 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate)

3D PDB for NP0286496 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate)

SMILES for NP0286496 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate)

INCHI for NP0286496 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate)

Structure for NP0286496 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate)

3D Structure for NP0286496 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate)