NP-MRD: Showing NP-Card for [4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate (NP0223103)

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Record Information

Version

2.0

Created at

2022-09-06 01:06:20 UTC

Updated at

2022-09-06 01:06:20 UTC

NP-MRD ID

NP0223103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate

Description

[4A-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-docosahydropicen-12b-yl]methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [4A-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-docosahydropicen-12b-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241508252D          

 38 42  0  0  0  0            999 V2000
    4.1763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  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  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END


  Mrv1533004241508252D          

 38 42  0  0  0  0            999 V2000
    4.1763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  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  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(=O)CCC2C1(C)CCC1C2(COC(C)=O)CCC2(C)C3CC(C)(C)CCC3(CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O5/c1-21-24(36)9-10-25-29(21,6)12-11-26-30(7)15-18-33(38-23(3)35)17-13-28(4,5)19-27(33)31(30,8)14-16-32(25,26)20-37-22(2)34/h21,25-27H,9-20H2,1-8H3

> <INCHI_KEY>
MIPMWMOHJFDROR-UHFFFAOYSA-N

> <FORMULA>
C33H52O5

> <MOLECULAR_WEIGHT>
528.774

> <EXACT_MASS>
528.381474774

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
61.79826966192105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-docosahydropicen-12b-yl]methyl acetate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
6.180459888333331

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.625723618238148

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
147.4168

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1H-picen-12b-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.796  -1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.256  -3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.793  -5.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.078  -6.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.416  -6.517   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.646  -7.851   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.106  -7.851   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.416  -9.185   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.576  -1.183   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.116  -1.183   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.886   0.151   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      20.886  -2.516   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14   15   25                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24   35                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   13   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    7   12   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   17   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
[4a-(Acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-docosahydropicen-12b-yl]methyl acetic acid	Generator

Chemical Formula

C₃₃H₅₂O₅

Average Mass

528.7740 Da

Monoisotopic Mass

528.38147 Da

IUPAC Name

[4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-docosahydropicen-12b-yl]methyl acetate

Traditional Name

[4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1H-picen-12b-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC1C(=O)CCC2C1(C)CCC1C2(COC(C)=O)CCC2(C)C3CC(C)(C)CCC3(CCC12C)OC(C)=O

InChI Identifier

InChI=1S/C33H52O5/c1-21-24(36)9-10-25-29(21,6)12-11-26-30(7)15-18-33(38-23(3)35)17-13-28(4,5)19-27(33)31(30,8)14-16-32(25,26)20-37-22(2)34/h21,25-27H,9-20H2,1-8H3

InChI Key

MIPMWMOHJFDROR-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
Dicarboxylic acid or derivatives
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.53	ALOGPS
logP	6.18	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	147.42 m³·mol⁻¹	ChemAxon
Polarizability	61.8 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	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 [4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate (NP0223103)

MOL for NP0223103 ([4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate)

3D MOL for NP0223103 ([4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate)

3D SDF for NP0223103 ([4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate)

3D-SDF for NP0223103 ([4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate)

PDB for NP0223103 ([4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate)

3D PDB for NP0223103 ([4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate)

SMILES for NP0223103 ([4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate)

INCHI for NP0223103 ([4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate)

Structure for NP0223103 ([4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate)

3D Structure for NP0223103 ([4a-(acetyloxy)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-tetradecahydro-1h-picen-12b-yl]methyl acetate)