NP-MRD: Showing NP-Card for 14,38-dimethyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,²¹.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(46),4,21,26,28(45),30-hexaene-14,38-dicarboxylate (NP0198075)

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Record Information

Version

2.0

Created at

2022-09-04 16:27:31 UTC

Updated at

2022-09-04 16:27:31 UTC

NP-MRD ID

NP0198075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,38-dimethyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,²¹.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(46),4,21,26,28(45),30-hexaene-14,38-dicarboxylate

Description

14,38-Dimethyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,²¹.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]Hexatetraconta-1(26),4,21,27,30,45-hexaene-14,38-dicarboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 14,38-dimethyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,²¹.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(46),4,21,26,28(45),30-hexaene-14,38-dicarboxylate is found in Monteverdia spinosa. 14,38-Dimethyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,²¹.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]Hexatetraconta-1(26),4,21,27,30,45-hexaene-14,38-dicarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231517522D          

 69 79  0  0  0  0            999 V2000
   -7.8710  -10.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0585  -10.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8104   -8.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    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
  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
  9 11  1  0  0  0  0
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 17 18  2  0  0  0  0
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 33 50  1  0  0  0  0
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 34 56  1  0  0  0  0
 29 56  2  0  0  0  0
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 18 60  1  0  0  0  0
 23 60  1  0  0  0  0
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 66 68  1  0  0  0  0
  9 68  1  0  0  0  0
 68 69  1  0  0  0  0
  5 69  1  0  0  0  0
M  END

     RDKit          3D

149159  0  0  0  0  0  0  0  0999 V2000
    8.0416    5.8560   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807    4.6885   -2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342    3.4667   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    3.4022   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7481    2.2328   -2.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.2542    0.1582   -0.6969 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2211   -0.4582   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1395   -1.6577    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -1.9273    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -2.5241    2.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0599    3.0291   -2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0645   -3.8423    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8713   -0.7294   -0.9893 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231517522D          

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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 50  1  0  0  0  0
 38 50  1  0  0  0  0
 50 51  1  0  0  0  0
 42 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 34 56  1  0  0  0  0
 29 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 26 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 18 60  1  0  0  0  0
 23 60  1  0  0  0  0
 60 61  1  0  0  0  0
 19 62  1  0  0  0  0
 15 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 13 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
  9 68  1  0  0  0  0
 68 69  1  0  0  0  0
  5 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCC2(C)CCC3(C)C4CC=C5C(=CC(=O)C6(O)OC7=C(C)C8=C(C=C7OC56C)C5(C)CCC6(C)C7CC(C)(CCC7(C)CCC6(C)C5=CC8=O)C(=O)OC)C4(C)CCC3(C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C60H80O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-60(65)44(62)30-36-35(59(60,12)68-39)15-16-40-53(36,6)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15,29-31,40,42-43,65H,16-28,32-33H2,1-14H3

> <INCHI_KEY>
XFBWUXAHVUPJER-UHFFFAOYSA-N

> <FORMULA>
C60H80O9

> <MOLECULAR_WEIGHT>
945.291

> <EXACT_MASS>
944.580234156

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
110.25339228579169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,38-dimethyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,²¹.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(46),4,21,26,28(45),30-hexaene-14,38-dicarboxylate

> <ALOGPS_LOGP>
8.09

> <JCHEM_LOGP>
12.206153596333333

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.286430667235503

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.048158349986233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.748491377985092

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
267.70259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,38-dimethyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,²¹.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(46),4,21,26,28(45),30-hexaene-14,38-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0     -14.693 -19.125   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.176 -19.392   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.186 -18.213   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -12.713 -16.765   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.196 -19.927   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000 -24.640   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668 -25.410   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.013 -14.990   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.993 -14.990   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.466 -13.543   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.510 -15.258   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      15.500 -14.078   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   69                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   68                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   66                                             
CONECT   14   13                                                            
CONECT   15   13   16   62                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   60                                                  
CONECT   19   18   20   62                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   60                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   58                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   56                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   50                                                  
CONECT   34   33   35   36   56                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   50                                             
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44   52                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   40   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   33   38   51                                             
CONECT   51   50                                                            
CONECT   52   42   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   34   29   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   26   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   18   23   61                                             
CONECT   61   60                                                            
CONECT   62   19   15   63   64                                             
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   13   67   68                                             
CONECT   67   66                                                            
CONECT   68   66    9   69                                                  
CONECT   69   68    5                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  158    0
END

View in JSmol

Synonyms

Value	Source
14,38-Dimethyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0,.0,.0,.0,.0,.0,.0,.0,.0,]hexatetraconta-1(26),4,21,27,30,45-hexaene-14,38-dicarboxylic acid	Generator
14,38-Dimethyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,²¹.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),4,21,27,30,45-hexaene-14,38-dicarboxylic acid	Generator

Chemical Formula

C₆₀H₈₀O₉

Average Mass

945.2910 Da

Monoisotopic Mass

944.58023 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1(C)CCC2(C)CCC3(C)C4CC=C5C(=CC(=O)C6(O)OC7=C(C)C8=C(C=C7OC56C)C5(C)CCC6(C)C7CC(C)(CCC7(C)CCC6(C)C5=CC8=O)C(=O)OC)C4(C)CCC3(C)C2C1

InChI Identifier

InChI=1S/C60H80O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-60(65)44(62)30-36-35(59(60,12)68-39)15-16-40-53(36,6)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15,29-31,40,42-43,65H,16-28,32-33H2,1-14H3

InChI Key

XFBWUXAHVUPJER-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
Monteverdia spinosa	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
Phenanthrene
Naphthalene
Aryl ketone
Alkyl aryl ether
Cyclohexenone
Dicarboxylic acid or derivatives
Para-dioxin
Benzenoid
Methyl ester
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	8.09	ALOGPS
logP	12.21	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	267.7 m³·mol⁻¹	ChemAxon
Polarizability	110.25 Å³	ChemAxon
Number of Rings	11	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

85238261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]