NP-MRD: Showing NP-Card for 2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate (NP0313353)

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Record Information

Version

1.0

Created at

2022-09-11 10:50:09 UTC

Updated at

2022-09-11 10:50:10 UTC

NP-MRD ID

NP0313353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate

Description

2,3,4,7,8,13A-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylpropanoate belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. 2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate is found in Euphorbia esula. 2,3,4,7,8,13A-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505082D          

 51 52  0  0  0  0            999 V2000
    6.2991    4.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    4.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    3.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    2.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983    2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977    1.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3646    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0308    0.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4302    0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970   -0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -1.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.4586    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  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  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 18  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 27 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
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  2  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
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   -1.2770   -2.7222    1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
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 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  6
 37 38  1  0
 38 39  1  0
 38 40  2  0
 35 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47  2  1  0
  2  1  2  3
 29 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  2  0
  2  3  1  0
 46 29  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  7 55  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
  3 54  1  6
 10 62  1  1
 13 63  1  0
 13 64  1  0
 13 65  1  0
 15 66  1  6
 18 67  1  0
 18 68  1  0
 18 69  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 24 77  1  0
 25 78  1  6
 26 79  1  0
 26 80  1  0
 26 81  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  1
 44 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  1
 47 98  1  6
 50 99  1  0
 50100  1  0
 50101  1  0
  1 52  1  0
  1 53  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END


  Mrv1533004241505082D          

 51 52  0  0  0  0            999 V2000
    6.2991    4.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    4.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    3.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    2.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983    2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977    1.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3646    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0308    0.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4302    0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970   -0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -1.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.4586    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  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  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 18  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 27 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
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  2  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(CC(C)(OC(C)=O)C(OC(C)=O)C2C(OC(C)=O)C1=C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O15/c1-17(2)33(44)49-28-19(4)27(45-20(5)37)26-31(47-22(7)39)35(13,50-24(9)41)16-36(26,51-25(10)42)30(43)18(3)14-15-34(11,12)32(48-23(8)40)29(28)46-21(6)38/h14-15,17-18,26-29,31-32H,4,16H2,1-3,5-13H3

> <INCHI_KEY>
PKOUDEGVCFUPSI-UHFFFAOYSA-N

> <FORMULA>
C36H50O15

> <MOLECULAR_WEIGHT>
722.781

> <EXACT_MASS>
722.31497091

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.13203687419633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.773254178000001

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.965366819510486

> <JCHEM_PKA_STRONGEST_BASIC>
-6.181309314485035

> <JCHEM_POLAR_SURFACE_AREA>
201.16999999999996

> <JCHEM_REFRACTIVITY>
174.32110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-6-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      11.758   8.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.296   7.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.146   8.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.985   6.318   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.523   5.834   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.135   5.294   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.824   3.786   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.974   2.762   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.436   3.247   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.747   4.755   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.597   5.779   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.209   5.239   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.662   1.254   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.124   1.738   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.274   0.715   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.736   1.199   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.963  -0.794   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.813   0.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.244  -0.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.621   1.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.501  -1.278   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.039  -1.762   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.889  -0.738   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.200   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.427  -1.222   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.115  -2.731   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.277  -0.198   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.746  -0.368   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.112   1.035   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.199   2.276   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.782   0.257   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.444   1.020   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.115   0.242   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.436   2.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.250   2.072   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.080   3.603   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.670   4.221   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.429   3.309   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.500   5.752   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.588   1.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.050   1.794   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.900   2.818   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.852   4.872   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.501   5.611   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.168   5.672   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.362   3.302   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.211   4.326   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.809  -1.666   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.305  -1.995   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.837  -3.462   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.268  -0.856   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   46                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   40   48                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31   35                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   27   41                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41    7   47                                                  
CONECT   47   46                                                            
CONECT   48   27   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
2,3,4,7,8,13a-Hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,12H,13H,13ah-cyclopenta[12]annulen-6-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₅

Average Mass

722.7810 Da

Monoisotopic Mass

722.31497 Da

IUPAC Name

2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylpropanoate

Traditional Name

2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-6-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(CC(C)(OC(C)=O)C(OC(C)=O)C2C(OC(C)=O)C1=C)OC(C)=O

InChI Identifier

InChI=1S/C36H50O15/c1-17(2)33(44)49-28-19(4)27(45-20(5)37)26-31(47-22(7)39)35(13,50-24(9)41)16-36(26,51-25(10)42)30(43)18(3)14-15-34(11,12)32(48-23(8)40)29(28)46-21(6)38/h14-15,17-18,26-29,31-32H,4,16H2,1-3,5-13H3

InChI Key

PKOUDEGVCFUPSI-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
Euphorbia esula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Alpha-acyloxy ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.11	ALOGPS
logP	2.77	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	201.17 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	174.32 m³·mol⁻¹	ChemAxon
Polarizability	73.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate (NP0313353)

MOL for NP0313353 (2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D MOL for NP0313353 (2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D SDF for NP0313353 (2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D-SDF for NP0313353 (2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

PDB for NP0313353 (2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D PDB for NP0313353 (2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

SMILES for NP0313353 (2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

INCHI for NP0313353 (2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

Structure for NP0313353 (2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D Structure for NP0313353 (2,3,4,7,8,13a-hexakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)