NP-MRD: Showing NP-Card for 2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate (NP0318453)

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Record Information

Version

2.0

Created at

2022-09-11 18:57:42 UTC

Updated at

2022-09-11 18:57:42 UTC

NP-MRD ID

NP0318453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate

Description

2,3,11,15,16-Pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]Nonadecan-7-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. 2,3,11,15,16-Pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]Nonadecan-7-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004261516482D          

 36 40  0  0  0  0            999 V2000
    3.7659   -3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -4.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -3.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -4.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -2.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -2.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -2.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -1.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -0.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    1.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    1.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    0.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    1.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 15 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
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END


  Mrv1533004261516482D          

 36 40  0  0  0  0            999 V2000
    3.7659   -3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -4.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -3.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -4.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -2.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -2.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -2.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -1.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -0.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    1.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    1.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    0.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    1.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 15 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
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0318453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1C2OC(=O)C(O)C3(O)C4(C)OCC23C(C(O)C4O)C2(C)C1C(C)CC(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O11/c1-6-9(2)20(31)35-14-12-10(3)7-11(26)16(28)22(12,4)15-13(27)17(29)23(5)25(33)18(30)21(32)36-19(14)24(15,25)8-34-23/h6,10-15,17-19,26-27,29-30,33H,7-8H2,1-5H3

> <INCHI_KEY>
NSKFPPJEVXTEEZ-UHFFFAOYSA-N

> <FORMULA>
C25H34O11

> <MOLECULAR_WEIGHT>
510.536

> <EXACT_MASS>
510.210111915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.710654002205786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.627730076666668

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.553303629471646

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.346180346190694

> <JCHEM_PKA_STRONGEST_BASIC>
-3.322998954559841

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

> <JCHEM_REFRACTIVITY>
119.85940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       7.030  -6.362   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.003  -7.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.495  -7.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.469  -8.342   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.015  -5.731   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.508  -5.415   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.042  -4.583   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.562  -3.120   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.032  -2.795   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.196  -4.091   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.658  -4.017   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.199  -5.297   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.012  -2.637   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.515  -2.436   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.120  -1.321   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.376  -0.954   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.726   0.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.202   1.683   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.610  -0.150   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.188  -1.511   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.240  -1.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.498  -0.316   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.184   1.182   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.329   2.212   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.737   1.649   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.313   3.129   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.034  -0.536   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.474   0.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.579  -1.976   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.099  -2.224   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.645  -3.664   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.074  -1.031   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.528   0.409   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.502   1.602   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.008   0.657   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.463   2.097   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                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    9   15   22                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17   26                                                  
CONECT   26   25                                                            
CONECT   27   22   28   29   35                                             
CONECT   28   27                                                            
CONECT   29   27    8   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
2,3,11,15,16-Pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0,.0,.0,]nonadecan-7-yl 2-methylbut-2-enoic acid	Generator
2,3,11,15,16-Pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₅H₃₄O₁₁

Average Mass

510.5360 Da

Monoisotopic Mass

510.21011 Da

IUPAC Name

2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate

Traditional Name

2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C2OC(=O)C(O)C3(O)C4(C)OCC23C(C(O)C4O)C2(C)C1C(C)CC(O)C2=O

InChI Identifier

InChI=1S/C25H34O11/c1-6-9(2)20(31)35-14-12-10(3)7-11(26)16(28)22(12,4)15-13(27)17(29)23(5)25(33)18(30)21(32)36-19(14)24(15,25)8-34-23/h6,10-15,17-19,26-27,29-30,33H,7-8H2,1-5H3

InChI Key

NSKFPPJEVXTEEZ-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 quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Quassinoids

Alternative Parents

Substituents

C-20 quassinoid skeleton
Quassinoid
Naphthopyran
Naphthalene
Furopyran
Fatty acid ester
Delta_valerolactone
Oxepane
Delta valerolactone
Fatty acyl
Oxane
Pyran
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Tetrahydrofuran
Furan
Tertiary alcohol
Carboxylic acid ester
Lactone
Ketone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
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	-0.14	ALOGPS
logP	-0.63	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.35	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	119.86 m³·mol⁻¹	ChemAxon
Polarizability	50.71 Å³	ChemAxon
Number of Rings	5	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

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 2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate (NP0318453)

MOL for NP0318453 (2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate)

3D MOL for NP0318453 (2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate)

3D SDF for NP0318453 (2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate)

3D-SDF for NP0318453 (2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate)

PDB for NP0318453 (2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate)

3D PDB for NP0318453 (2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate)

SMILES for NP0318453 (2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate)

INCHI for NP0318453 (2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate)

Structure for NP0318453 (2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate)

3D Structure for NP0318453 (2,3,11,15,16-pentahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadecan-7-yl 2-methylbut-2-enoate)