NP-MRD: Showing NP-Card for methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate (NP0234214)

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Record Information

Version

2.0

Created at

2022-09-06 16:07:11 UTC

Updated at

2022-09-06 16:07:11 UTC

NP-MRD ID

NP0234214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate

Description

Methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]Docosane-11-carboxylate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate is found in Alphitonia excelsa. Methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]Docosane-11-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514192D          

 46 52  0  0  0  0            999 V2000
    6.0282    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328    2.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0491    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867    0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7441    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7065    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    2.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    2.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    1.4048    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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 26 45  1  0  0  0  0
  5 45  1  0  0  0  0
 21 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

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 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  6
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 15 68  1  1
 14 66  1  0
 14 67  1  0
 13 64  1  0
 13 65  1  0
 12 63  1  1
 43 98  1  1
  6 54  1  0
  6 55  1  0
  5 52  1  0
  5 53  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  1 47  1  0
  1 48  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 17 69  1  0
 17 70  1  0
 17 71  1  0
M  END


  Mrv1533004171514192D          

 46 52  0  0  0  0            999 V2000
    6.0282    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328    2.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0491    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867    0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7441    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7065    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    2.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    2.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    1.4048    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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 26 45  1  0  0  0  0
  5 45  1  0  0  0  0
 21 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1C(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C2CCC3(C)C(CCC4C5C6(CCC5(OC6=O)C(C)=C)CCC34C)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O7/c1-22(2)39-21-20-38(33(42)46-39)19-18-35(5)25(29(38)39)14-15-27-36(35,6)17-16-26-34(3,4)30(28(32(41)44-9)37(26,27)7)45-31(40)23-10-12-24(43-8)13-11-23/h10-13,25-30H,1,14-21H2,2-9H3

> <INCHI_KEY>
PSZQSRHVPFUXNO-UHFFFAOYSA-N

> <FORMULA>
C39H52O7

> <MOLECULAR_WEIGHT>
632.838

> <EXACT_MASS>
632.371304014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.23264535192675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
7.640470117

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837500668605054

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
173.12360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate

> <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      11.253   4.599   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.768   5.007   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.671   3.926   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.187   4.335   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.060   2.436   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.494   1.874   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.791   2.704   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.158   1.995   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.228   0.457   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.456   2.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.386   4.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.683   5.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.050   4.485   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.347   5.315   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.715   4.606   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.120   2.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.823   2.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.403   0.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.941   0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.633  -1.186   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.912  -0.052   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.204  -1.419   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.665  -1.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.836  -0.192   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.127  -1.559   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.544   1.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.714   2.473   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.176   2.403   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.467   1.035   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.929   0.965   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.220  -0.402   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.050  -1.699   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.589  -1.629   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.297  -0.262   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.206  -1.799   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.674  -0.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.030   1.495   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.910   2.552   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.435   2.111   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.079   0.613   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.390   0.150   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.266   4.051   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.146   5.108   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.741   4.492   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.083   1.245   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.393   2.622   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   45                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   10                                                       
CONECT   18    6   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   34                                             
CONECT   25   24                                                            
CONECT   26   24   27   45                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   36   40                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   24   29   35                                             
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   30   39   42                                             
CONECT   39   38   40                                                       
CONECT   40   39   31   41                                                  
CONECT   41   40                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   26    5   21   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Value	Source
Methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0,.0,.0,.0,]docosane-11-carboxylic acid	Generator
Methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylic acid	Generator

Chemical Formula

C₃₉H₅₂O₇

Average Mass

632.8380 Da

Monoisotopic Mass

632.37130 Da

IUPAC Name

methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate

Traditional Name

methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1C(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C2CCC3(C)C(CCC4C5C6(CCC5(OC6=O)C(C)=C)CCC34C)C12C

InChI Identifier

InChI=1S/C39H52O7/c1-22(2)39-21-20-38(33(42)46-39)19-18-35(5)25(29(38)39)14-15-27-36(35,6)17-16-26-34(3,4)30(28(32(41)44-9)37(26,27)7)45-31(40)23-10-12-24(43-8)13-11-23/h10-13,25-30H,1,14-21H2,2-9H3

InChI Key

PSZQSRHVPFUXNO-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
Alphitonia excelsa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Steroid
Terpene lactone
Sesquiterpenoid
P-methoxybenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Delta valerolactone
Delta_valerolactone
Alkyl aryl ether
Gamma butyrolactone
Monocyclic benzene moiety
Oxane
Benzenoid
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	6.75	ALOGPS
logP	7.64	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.12 m³·mol⁻¹	ChemAxon
Polarizability	71.23 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

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 methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate (NP0234214)

MOL for NP0234214 (methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate)

3D MOL for NP0234214 (methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate)

3D SDF for NP0234214 (methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate)

3D-SDF for NP0234214 (methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate)

PDB for NP0234214 (methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate)

3D PDB for NP0234214 (methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate)

SMILES for NP0234214 (methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate)

INCHI for NP0234214 (methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate)

Structure for NP0234214 (methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate)

3D Structure for NP0234214 (methyl 10-(4-methoxybenzoyloxy)-4,5,9,9,12-pentamethyl-20-oxo-18-(prop-1-en-2-yl)-19-oxahexacyclo[16.2.2.0¹,¹⁷.0⁴,¹⁶.0⁵,¹³.0⁸,¹²]docosane-11-carboxylate)