NP-MRD: Showing NP-Card for methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate (NP0284863)

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Record Information

Version

2.0

Created at

2022-09-09 12:45:58 UTC

Updated at

2022-09-09 12:45:58 UTC

NP-MRD ID

NP0284863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate

Description

Methyl 2-[(1S,2S,3S,4R,7S,12R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]Nonadecan-17-yl]-2-hydroxyacetate belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate is found in Khaya senegalensis. Based on a literature review very few articles have been published on methyl 2-[(1S,2S,3S,4R,7S,12R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]Nonadecan-17-yl]-2-hydroxyacetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092214452D          

 37 43  0  0  1  0            999 V2000
   -2.0724   -0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -2.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.5691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6030    0.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -0.2425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5183    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    0.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -0.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2498    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148    0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870   -2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -3.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -1.2593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6173   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -1.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5855   -1.2891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2885   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.8152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4387   -1.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    1.6428    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  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 21 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  0  0  0  0
 13 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  1  0  0  0
 14 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END


  Mrv1652309092214452D          

 37 43  0  0  1  0            999 V2000
   -2.0724   -0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -2.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.5691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6030    0.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -0.2425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5183    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    0.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -0.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2498    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148    0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870   -2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -3.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -1.2593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6173   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -1.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5855   -1.2891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2885   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.8152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4387   -1.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    1.6428    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  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 21 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  0  0  0  0
 13 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  1  0  0  0
 14 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0284863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(O)C1C2(C)C[C@]3(O)[C@@H]4C(O[C@]56CC(=O)OC(C7=COC=C7)[C@]5(C)CC[C@H]([C@]13C)[C@]46O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O10/c1-22-11-25(32)18-16(19(22)30)37-26-9-14(28)36-20(12-6-8-35-10-12)23(26,2)7-5-13(27(18,26)33)24(25,3)17(22)15(29)21(31)34-4/h6,8,10,13,15-18,20,29,32-33H,5,7,9,11H2,1-4H3/t13-,15?,16?,17?,18+,20?,22?,23+,24-,25+,26-,27+/m1/s1

> <INCHI_KEY>
HOUJKWFMLMSPNW-ZFKWVSSOSA-N

> <FORMULA>
C27H32O10

> <MOLECULAR_WEIGHT>
516.543

> <EXACT_MASS>
516.19954723

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.82131319560117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,2S,3S,4R,7S,12R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0^{2,14}.0^{3,12}.0^{4,18}.0^{7,12}]nonadecan-17-yl]-2-hydroxyacetate

> <JCHEM_LOGP>
0.47411943333333295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.117065391749946

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.322990783052962

> <JCHEM_PKA_STRONGEST_BASIC>
-2.871239744089029

> <JCHEM_POLAR_SURFACE_AREA>
152.73

> <JCHEM_REFRACTIVITY>
121.89789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,2S,3S,4R,7S,12R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0^{2,14}.0^{3,12}.0^{4,18}.0^{7,12}]nonadecan-17-yl](hydroxy)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.869  -1.192   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.603  -2.070   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.210  -1.413   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.083   0.122   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.055  -2.291   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.073  -3.825   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.448  -1.634   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.896   0.395   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.563   1.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.399  -0.558   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.103  -1.062   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.992   0.474   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.427  -0.453   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.701   0.951   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.341   0.653   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.897  -0.952   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.933   0.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.473   0.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.294   1.553   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.173  -1.126   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.347  -2.430   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.056  -3.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.578  -4.028   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.829  -5.548   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.462  -6.256   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.366  -5.174   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.777  -2.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.619  -3.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.211  -3.839   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.670  -4.045   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.616  -2.855   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.960  -2.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.405  -3.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.432  -1.522   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.419  -2.703   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.168   1.552   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.889   3.067   0.000  0.00  0.00           O+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   32                                                  
CONECT    8    7    9   10   36                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   32                                             
CONECT   12   11                                                            
CONECT   13   11   14   34                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27   34                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   21   16   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31    7   11   33                                             
CONECT   33   32                                                            
CONECT   34   31   13   16   35                                             
CONECT   35   34                                                            
CONECT   36   14    8   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1S,2S,3S,4R,7S,12R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0,.0,.0,.0,]nonadecan-17-yl]-2-hydroxyacetic acid	Generator

Chemical Formula

C₂₇H₃₂O₁₀

Average Mass

516.5430 Da

Monoisotopic Mass

516.19955 Da

IUPAC Name

methyl 2-[(1S,2S,3S,4R,7S,12R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0^{2,14}.0^{3,12}.0^{4,18}.0^{7,12}]nonadecan-17-yl]-2-hydroxyacetate

Traditional Name

methyl [(1S,2S,3S,4R,7S,12R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0^{2,14}.0^{3,12}.0^{4,18}.0^{7,12}]nonadecan-17-yl](hydroxy)acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C(O)C1C2(C)C[C@]3(O)[C@@H]4C(O[C@]56CC(=O)OC(C7=COC=C7)[C@]5(C)CC[C@H]([C@]13C)[C@]46O)C2=O

InChI Identifier

InChI=1S/C27H32O10/c1-22-11-25(32)18-16(19(22)30)37-26-9-14(28)36-20(12-6-8-35-10-12)23(26,2)7-5-13(27(18,26)33)24(25,3)17(22)15(29)21(31)34-4/h6,8,10,13,15-18,20,29,32-33H,5,7,9,11H2,1-4H3/t13-,15?,16?,17?,18+,20?,22?,23+,24-,25+,26-,27+/m1/s1

InChI Key

HOUJKWFMLMSPNW-ZFKWVSSOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Khaya senegalensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Furan
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.47	ChemAxon
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.73 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.9 m³·mol⁻¹	ChemAxon
Polarizability	49.82 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

145712295

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate (NP0284863)

MOL for NP0284863 (methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

3D MOL for NP0284863 (methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

3D SDF for NP0284863 (methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

3D-SDF for NP0284863 (methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

PDB for NP0284863 (methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

3D PDB for NP0284863 (methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

SMILES for NP0284863 (methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

INCHI for NP0284863 (methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

Structure for NP0284863 (methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

3D Structure for NP0284863 (methyl 2-[(1s,2s,3s,4r,7s,12r,18s)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)