NP-MRD: Showing NP-Card for methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate (NP0225993)

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Record Information

Version

2.0

Created at

2022-09-06 04:53:00 UTC

Updated at

2022-09-06 04:53:00 UTC

NP-MRD ID

NP0225993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate

Description

Methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]Icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]Icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206532D          

 41 45  0  0  0  0            999 V2000
    1.2718    6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    6.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    5.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    6.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    6.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    6.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9876    6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    5.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    5.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710    4.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7035    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7251    4.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4592    5.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5211    6.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5499    6.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381    6.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5831    7.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    8.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171    8.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6101    7.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552    7.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    6.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    5.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412    6.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    7.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8031    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581    8.5145    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END


  Mrv1652309062206532D          

 41 45  0  0  0  0            999 V2000
    1.2718    6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    6.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    5.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    6.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    6.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    6.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9876    6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    5.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    5.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710    4.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7035    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7251    4.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4592    5.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5211    6.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5499    6.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381    6.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5831    7.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    8.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171    8.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6101    7.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552    7.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    6.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    5.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412    6.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    7.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8031    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581    8.5145    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0225993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)CC(=O)CC(C)C1CC2OC(C)(C)OC3CC4C(C)(C)C(=O)CCC4(C)C4=C3C2(C)C1(C)CC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-18(13-20(35)14-19(2)29(38)39-10)21-15-26-34(9)28-23(40-31(5,6)41-26)16-24-30(3,4)25(37)11-12-32(24,7)27(28)22(36)17-33(21,34)8/h18-19,21,23-24,26H,11-17H2,1-10H3

> <INCHI_KEY>
UPFROXHCAPHGNO-UHFFFAOYSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.767

> <EXACT_MASS>
570.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.55628816695516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate

> <JCHEM_LOGP>
5.151700575999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.627454503808625

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.83207033197042

> <JCHEM_PKA_STRONGEST_BASIC>
-4.067875668483284

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
155.90540000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.374  12.018   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.708  12.788   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.041  12.018   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.041  10.478   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.375  12.788   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.375  14.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.709  12.018   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.042  12.788   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.042  14.328   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.376  12.018   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.710  12.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.710  14.328   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.043  12.018   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.204  10.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.792  10.123   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.439   8.725   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.935   8.360   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.246   6.983   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.125   7.382   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.154   9.302   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.177  10.842   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.524  10.996   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.000  12.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.506  12.781   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.560  11.242   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.031  12.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.982  14.245   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.488  14.565   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.952  15.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.445  15.070   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.969  13.605   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.939  14.749   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.463  13.285   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.987  11.820   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.481  11.500   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.423  10.282   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.450  12.644   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.306  13.675   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.926  14.109   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.433  14.429   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.908  15.894   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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   23   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   21   35                                                  
CONECT   35   34   15   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   13   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   33   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0,.0,.0,]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoic acid	Generator

Chemical Formula

C₃₄H₅₀O₇

Average Mass

570.7670 Da

Monoisotopic Mass

570.35565 Da

IUPAC Name

methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate

Traditional Name

methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)CC(=O)CC(C)C1CC2OC(C)(C)OC3CC4C(C)(C)C(=O)CCC4(C)C4=C3C2(C)C1(C)CC4=O

InChI Identifier

InChI=1S/C34H50O7/c1-18(13-20(35)14-19(2)29(38)39-10)21-15-26-34(9)28-23(40-31(5,6)41-26)16-24-30(3,4)25(37)11-12-32(24,7)27(28)22(36)17-33(21,34)8/h18-19,21,23-24,26H,11-17H2,1-10H3

InChI Key

UPFROXHCAPHGNO-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Gamma-keto acid
1,3-dioxepane
Ketal
Cyclohexenone
Dioxepane
Fatty acid ester
Fatty acyl
Keto acid
Methyl ester
Carboxylic acid ester
Cyclic ketone
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	5.15	ChemAxon
pKa (Strongest Acidic)	17.83	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	155.91 m³·mol⁻¹	ChemAxon
Polarizability	64.56 Å³	ChemAxon
Number of Rings	5	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

76523870

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate (NP0225993)

MOL for NP0225993 (methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate)

3D MOL for NP0225993 (methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate)

3D SDF for NP0225993 (methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate)

3D-SDF for NP0225993 (methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate)

PDB for NP0225993 (methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate)

3D PDB for NP0225993 (methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate)

SMILES for NP0225993 (methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate)

INCHI for NP0225993 (methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate)

Structure for NP0225993 (methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate)

3D Structure for NP0225993 (methyl 6-{4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0³,⁸.0⁹,¹⁹.0¹⁵,²⁰]icos-9(19)-en-13-yl}-2-methyl-4-oxoheptanoate)