NP-MRD: Showing NP-Card for [10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate (NP0224568)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 03:01:48 UTC

Updated at

2022-09-06 03:01:48 UTC

NP-MRD ID

NP0224568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate

Description

[10-(Benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-2-yl]methyl benzoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate is found in Gymnopetalum integrifolium. [10-(Benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-2-yl]methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171519552D          

 48 54  0  0  0  0            999 V2000
    3.8136   -3.0591    0.0000 C   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
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -4.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -3.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -3.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -5.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -5.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -4.0857    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
    4.5888   -1.3480    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
    7.4763   -0.6336    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
    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
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    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
    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
    8.7138   -2.7770    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
    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
    5.8263   -2.0625    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
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -2.0625    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  2 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
 15 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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END


  Mrv1533004171519552D          

 48 54  0  0  0  0            999 V2000
    3.8136   -3.0591    0.0000 C   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
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -4.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -3.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -3.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -5.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -5.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -4.0857    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
    4.5888   -1.3480    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
    7.4763   -0.6336    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
    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
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    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
    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
    8.7138   -2.7770    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
    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
    5.8263   -2.0625    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
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -2.0625    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  2 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
 15 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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H56O4/c1-39(2)34-19-18-33-32(42(34,5)22-21-36(39)48-38(46)31-16-12-9-13-17-31)20-23-44(7)35-28-40(3,24-25-41(35,4)26-27-43(33,44)6)29-47-37(45)30-14-10-8-11-15-30/h8-18,20,34-36H,19,21-29H2,1-7H3

> <INCHI_KEY>
RTSZUVCSDUONDF-UHFFFAOYSA-N

> <FORMULA>
C44H56O4

> <MOLECULAR_WEIGHT>
648.928

> <EXACT_MASS>
648.417860283

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.79173814467687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-2-yl]methyl benzoate

> <ALOGPS_LOGP>
9.73

> <JCHEM_LOGP>
10.707389893666665

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.594436902274639

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
194.17599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.653  -7.690   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.206  -7.163   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.939  -5.647   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.027  -8.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.294  -9.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.114 -10.660   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -10.133   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.400  -8.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.580  -7.627   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      22.426  -2.516   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      21.656  -1.183   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      23.966  -2.516   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.736  -1.183   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.276  -1.183   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.046  -2.516   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.276  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.736  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   39                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   38                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   36                                             
CONECT   20   19                                                            
CONECT   21   19   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   21   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   19   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   15   39                                                  
CONECT   39   38    2                                                       
CONECT   40   28   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
[10-(Benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-2-yl]methyl benzoic acid	Generator

Chemical Formula

C₄₄H₅₆O₄

Average Mass

648.9280 Da

Monoisotopic Mass

648.41786 Da

IUPAC Name

[10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-2-yl]methyl benzoate

Traditional Name

[10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C44H56O4/c1-39(2)34-19-18-33-32(42(34,5)22-21-36(39)48-38(46)31-16-12-9-13-17-31)20-23-44(7)35-28-40(3,24-25-41(35,4)26-27-43(33,44)6)29-47-37(45)30-14-10-8-11-15-30/h8-18,20,34-36H,19,21-29H2,1-7H3

InChI Key

RTSZUVCSDUONDF-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
Gymnopetalum integrifolium	LOTUS Database	35616633

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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	9.73	ALOGPS
logP	10.71	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	194.18 m³·mol⁻¹	ChemAxon
Polarizability	77.79 Å³	ChemAxon
Number of Rings	7	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

85315768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate (NP0224568)

MOL for NP0224568 ([10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate)

3D MOL for NP0224568 ([10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate)

3D SDF for NP0224568 ([10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate)

3D-SDF for NP0224568 ([10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate)

PDB for NP0224568 ([10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate)

3D PDB for NP0224568 ([10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate)

SMILES for NP0224568 ([10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate)

INCHI for NP0224568 ([10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate)

Structure for NP0224568 ([10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate)

3D Structure for NP0224568 ([10-(benzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate)