NP-MRD: Showing NP-Card for 18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate (NP0152145)

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Record Information

Version

2.0

Created at

2022-09-02 08:34:06 UTC

Updated at

2022-09-02 08:34:06 UTC

NP-MRD ID

NP0152145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate

Description

18-Hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]Nonadecan-2-yl butanoate belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate is found in Dendrilla rosea and Igernella notabilis. 18-Hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]Nonadecan-2-yl butanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502482D          

 30 34  0  0  0  0            999 V2000
    4.7752    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    4.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    4.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    3.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    3.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    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  2  0  0  0  0
  4  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
 10 12  1  0  0  0  0
 10 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
  9 16  1  0  0  0  0
 16 17  1  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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 27  1  0  0  0  0
 18 27  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
    5.1419    2.3712    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    1.0705    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -0.0978   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3910    2.9251    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    2.7364   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2988   -1.0605    0.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8695   -3.2297   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -3.5810   -0.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1678   -4.6191   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -5.4862   -2.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -4.4001   -0.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937   -3.0831   -0.4383 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4849   -3.0318    0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -1.9203    1.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1446   -2.1219    2.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -1.3104    0.0329 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4102   -2.3978   -0.9272 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0384    4.0784   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0605    3.7746    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522    3.3024    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    2.7317   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    3.7399    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    2.0428    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    1.8691    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.1828    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -0.1882   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    0.7100   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386   -0.7047   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -0.7957   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -0.6998    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -1.9782    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -2.8341    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -4.1114   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 25  1  0
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 29  7  1  0
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 20 60  1  0
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 21 62  1  1
 30 66  1  6
 25 63  1  1
 27 64  1  1
 28 65  1  0
M  END


  Mrv1533004171502482D          

 30 34  0  0  0  0            999 V2000
    4.7752    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    4.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    4.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1858    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    3.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    3.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    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
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  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0152145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3C4C(OC(O)C124)OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O6/c1-5-7-17(25)28-16-12-15-22(2,3)10-6-11-23(15,4)14-9-8-13-18-20(29-19(13)26)30-21(27)24(14,16)18/h13-16,18,20-21,27H,5-12H2,1-4H3

> <INCHI_KEY>
VDGDSNQYFYXHGB-UHFFFAOYSA-N

> <FORMULA>
C24H36O6

> <MOLECULAR_WEIGHT>
420.546

> <EXACT_MASS>
420.251188879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.730893029093636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.062534188666665

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.78835785786842

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203572272968352

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
107.99639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate

> <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       8.914   9.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   9.272   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.874   7.823   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.358   7.552   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.366   8.729   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.835   6.104   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.007   4.802   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.322   5.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.184   5.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.130   5.675   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.515   5.004   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.873   5.730   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.298   3.288   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.781   0.593   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    9   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    7   18   22                                             
CONECT   28   23   29                                                       
CONECT   29   28   21   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Value	Source
18-Hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0,.0,.0,]nonadecan-2-yl butanoic acid	Generator
18-Hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoic acid	Generator

Chemical Formula

C₂₄H₃₆O₆

Average Mass

420.5460 Da

Monoisotopic Mass

420.25119 Da

IUPAC Name

18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate

Traditional Name

18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3C4C(OC(O)C124)OC3=O

InChI Identifier

InChI=1S/C24H36O6/c1-5-7-17(25)28-16-12-15-22(2,3)10-6-11-23(15,4)14-9-8-13-18-20(29-19(13)26)30-21(27)24(14,16)18/h13-16,18,20-21,27H,5-12H2,1-4H3

InChI Key

VDGDSNQYFYXHGB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dendrilla rosea	LOTUS Database	35616633
Igernella notabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Fatty acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Lactone
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	3.85	ALOGPS
logP	4.06	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108 m³·mol⁻¹	ChemAxon
Polarizability	45.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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 18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate (NP0152145)

MOL for NP0152145 (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate)

3D MOL for NP0152145 (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate)

3D SDF for NP0152145 (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate)

3D-SDF for NP0152145 (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate)

PDB for NP0152145 (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate)

3D PDB for NP0152145 (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate)

SMILES for NP0152145 (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate)

INCHI for NP0152145 (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate)

Structure for NP0152145 (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate)

3D Structure for NP0152145 (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-2-yl butanoate)