NP-MRD: Showing NP-Card for 2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate (NP0223174)

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Record Information

Version

2.0

Created at

2022-09-06 01:11:53 UTC

Updated at

2022-09-06 01:11:54 UTC

NP-MRD ID

NP0223174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate

Description

2-Methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl}heptyl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate is found in Trichilia claussenii. Based on a literature review very few articles have been published on 2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl}heptyl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203112D          

 36 40  0  0  0  0            999 V2000
    2.9835   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -4.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -4.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -4.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   -4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -3.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699   -2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -2.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413   -4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 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
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END


  Mrv1652309062203112D          

 36 40  0  0  0  0            999 V2000
    2.9835   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -4.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -4.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -4.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   -4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -3.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699   -2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -2.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413   -4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 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
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0223174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(=C)C(C)COC(C)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O3/c1-21(23(3)19-36-24(4)34)9-10-22(2)25-13-15-31(8)27-12-11-26-29(5,6)28(35)14-16-32(26)20-33(27,32)18-17-30(25,31)7/h22-23,25-27H,1,9-20H2,2-8H3

> <INCHI_KEY>
DURQHBVGHHDPCG-UHFFFAOYSA-N

> <FORMULA>
C33H52O3

> <MOLECULAR_WEIGHT>
496.776

> <EXACT_MASS>
496.391645534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.31768871113053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}heptyl acetate

> <JCHEM_LOGP>
7.538543375333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.881773636465407

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8698270689717535

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
145.69019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}heptyl acetate

> <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       5.569  -8.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.569  -7.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.235  -6.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.902  -7.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.568  -6.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.568  -4.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.234  -7.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.073  -8.727   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.433  -9.047   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.203  -7.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.108  -8.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.709  -7.393   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.740  -8.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.246  -8.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.722  -6.753   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.228  -6.433   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.282  -7.972   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.753  -6.647   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.704  -4.968   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.211  -4.648   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.674  -3.824   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.167  -4.144   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.692  -5.608   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.661  -4.464   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.185  -5.929   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.155  -4.784   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.648  -5.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.172  -6.569   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.028  -5.539   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.903  -6.425   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.903  -4.885   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.236  -7.195   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.570  -6.425   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.904  -7.195   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.238  -6.425   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.904  -8.735   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   28                                             
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   15   24   25                                             
CONECT   24   23   25                                                       
CONECT   25   24   12   23   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    7   10   29                                             
CONECT   29   28                                                            
CONECT   30    2   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-Methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl}heptyl acetic acid	Generator

Chemical Formula

C₃₃H₅₂O₃

Average Mass

496.7760 Da

Monoisotopic Mass

496.39165 Da

IUPAC Name

2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}heptyl acetate

Traditional Name

2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}heptyl acetate

CAS Registry Number

Not Available

SMILES

CC(CCC(=C)C(C)COC(C)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

InChI Identifier

InChI=1S/C33H52O3/c1-21(23(3)19-36-24(4)34)9-10-22(2)25-13-15-31(8)27-12-11-26-29(5,6)28(35)14-16-32(26)20-33(27,32)18-17-30(25,31)7/h22-23,25-27H,1,9-20H2,2-8H3

InChI Key

DURQHBVGHHDPCG-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
Trichilia claussenii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
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	7.54	ChemAxon
pKa (Strongest Acidic)	19.88	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.69 m³·mol⁻¹	ChemAxon
Polarizability	60.32 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	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

73106710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate (NP0223174)

MOL for NP0223174 (2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate)

3D MOL for NP0223174 (2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate)

3D SDF for NP0223174 (2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate)

3D-SDF for NP0223174 (2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate)

PDB for NP0223174 (2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate)

3D PDB for NP0223174 (2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate)

SMILES for NP0223174 (2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate)

INCHI for NP0223174 (2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate)

Structure for NP0223174 (2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate)

3D Structure for NP0223174 (2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptyl acetate)