NP-MRD: Showing NP-Card for 3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate (NP0251360)

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Record Information

Version

2.0

Created at

2022-09-07 14:32:16 UTC

Updated at

2022-09-07 14:32:17 UTC

NP-MRD ID

NP0251360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate

Description

3-Methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072216322D          

 42 41  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    8.9052    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 23 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
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END


  Mrv1652309072216322D          

 42 41  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    8.9052    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 23 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
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OCC(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C29H52O13/c1-9-15(5)21(33)26(35)40-24(17(7)11-3)28(37)42-25(18(8)12-4)29(38)41-23(16(6)10-2)27(36)39-14-20(32)22(34)19(31)13-30/h15-25,30-34H,9-14H2,1-8H3

> <INCHI_KEY>
MDKMYANJMGYULB-UHFFFAOYSA-N

> <FORMULA>
C29H52O13

> <MOLECULAR_WEIGHT>
608.722

> <EXACT_MASS>
608.340791734

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.51281957114601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate

> <JCHEM_LOGP>
2.999138065333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.918089806390661

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.294166435735345

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742037151810736

> <JCHEM_POLAR_SURFACE_AREA>
206.35

> <JCHEM_REFRACTIVITY>
148.21790000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124  14.313   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.457  10.463   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      24.791  14.313   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      26.125  12.003   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.792  10.463   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      30.126  12.773   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      32.793  14.313   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.127  12.003   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      36.794  10.463   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      38.128  12.773   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      40.795  14.313   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      42.129  10.463   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      43.463  14.313   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      35.460  14.313   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.794  15.083   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.127  15.083   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.127  16.623   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.459  10.463   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.126   9.693   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.793   9.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.793   8.153   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.458  14.313   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.792  15.083   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.125  15.083   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.125  16.623   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   18   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   14   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   10   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Value	Source
3-Methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoic acid	Generator

Chemical Formula

C₂₉H₅₂O₁₃

Average Mass

608.7220 Da

Monoisotopic Mass

608.34079 Da

IUPAC Name

3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate

Traditional Name

3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OCC(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C29H52O13/c1-9-15(5)21(33)26(35)40-24(17(7)11-3)28(37)42-25(18(8)12-4)29(38)41-23(16(6)10-2)27(36)39-14-20(32)22(34)19(31)13-30/h15-25,30-34H,9-14H2,1-8H3

InChI Key

MDKMYANJMGYULB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Tetracarboxylic acid or derivatives
Pentose monosaccharide
Fatty acid ester
Fatty acyl
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	ChemAxon
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.35 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	148.22 m³·mol⁻¹	ChemAxon
Polarizability	65.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

145872393

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate (NP0251360)

MOL for NP0251360 (3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

3D MOL for NP0251360 (3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

3D SDF for NP0251360 (3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

3D-SDF for NP0251360 (3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

PDB for NP0251360 (3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

3D PDB for NP0251360 (3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

SMILES for NP0251360 (3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

INCHI for NP0251360 (3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

Structure for NP0251360 (3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

3D Structure for NP0251360 (3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(2,3,4,5-tetrahydroxypentyl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)