NP-MRD: Showing NP-Card for 3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate (NP0312461)

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Record Information

Version

2.0

Created at

2022-09-11 09:16:01 UTC

Updated at

2022-09-11 09:16:02 UTC

NP-MRD ID

NP0312461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3,6,7,8,13A-pentakis(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-4-yl benzoate 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. 3,6,7,8,13A-pentakis(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-4-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512142D          

 50 52  0  0  0  0            999 V2000
   -0.7074   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -3.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0277   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0592   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -3.8107    0.0000 O   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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 42  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
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    0.2989    0.9050   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    0.9869    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0231   -1.7176    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0462   -2.1901    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -2.4603   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -3.1183   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -3.4838   -0.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3801   -4.4331    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -2.3564   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8836    5.9517    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4579    4.6154    2.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 82  1  6
 32 80  1  0
 32 81  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 40 90  1  1
 35 86  1  1
 38 87  1  0
 38 88  1  0
 38 89  1  0
 41 91  1  6
 46 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  1
  6 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  6
 11 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  1
 16 62  1  0
 16 63  1  0
 16 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  6
 24 74  1  0
 24 75  1  0
 24 76  1  0
M  END


  Mrv1533004171512142D          

 50 52  0  0  0  0            999 V2000
   -0.7074   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -3.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -3.8107    0.0000 O   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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 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  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 42  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0312461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC(C)=O)C(C1OC(C)=O)C(OC(=O)C1=CC=CC=C1)C(=C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)32(47-24(6)40)31(46-23(5)39)21(3)30(49-35(44)27-14-12-11-13-15-27)28-29(45-22(4)38)20(2)18-37(28,33(19)43)50-26(8)42/h11-17,19-20,28-32,34H,3,18H2,1-2,4-10H3

> <INCHI_KEY>
CCEJPZNXXDEIOF-UHFFFAOYSA-N

> <FORMULA>
C37H46O13

> <MOLECULAR_WEIGHT>
698.762

> <EXACT_MASS>
698.293841541

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.10218101255765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,7,8,13a-pentakis(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-4-yl benzoate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
4.3748748516666645

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.99790472220679

> <JCHEM_PKA_STRONGEST_BASIC>
-6.213384467767596

> <JCHEM_POLAR_SURFACE_AREA>
174.87

> <JCHEM_REFRACTIVITY>
175.1542000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-4-yl 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      -1.320  -3.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.188  -3.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.822  -4.751   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.353  -4.581   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.885  -6.049   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.381  -6.377   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.656  -5.239   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.087  -7.845   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.664  -3.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.326  -2.311   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.157  -0.780   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.254  -0.162   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.495  -1.074   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.034   1.173   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.126  -2.589   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.976  -1.565   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.287  -0.057   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.749   0.427   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.137   0.967   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.675   0.483   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.475   1.507   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.164   3.015   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.298   3.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.449   2.475   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.438  -1.081   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.109   0.424   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.900  -0.597   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.211   0.912   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.061   1.936   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.599   1.451   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.372   3.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.050  -1.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.512  -1.136   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.823   0.372   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.673   1.396   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.285   0.856   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.738  -3.129   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.200  -2.644   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.351  -3.668   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.812  -3.184   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.746  -5.760   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.889  -4.152   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.385  -4.516   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.074  -5.136   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.577  -5.661   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.115  -6.145   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.965  -5.121   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.276  -3.613   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.503  -5.605   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.191  -7.113   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   49                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   15                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   15   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    4   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
3,6,7,8,13a-Pentakis(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-4-yl benzoic acid	Generator

Chemical Formula

C₃₇H₄₆O₁₃

Average Mass

698.7620 Da

Monoisotopic Mass

698.29384 Da

IUPAC Name

3,6,7,8,13a-pentakis(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-4-yl benzoate

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1CC2(OC(C)=O)C(C1OC(C)=O)C(OC(=O)C1=CC=CC=C1)C(=C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C2=O

InChI Identifier

InChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)32(47-24(6)40)31(46-23(5)39)21(3)30(49-35(44)27-14-12-11-13-15-27)28-29(45-22(4)38)20(2)18-37(28,33(19)43)50-26(8)42/h11-17,19-20,28-32,34H,3,18H2,1-2,4-10H3

InChI Key

CCEJPZNXXDEIOF-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

Not Available

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

Hexacarboxylic acid or derivatives
Jatrophane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen 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	2.34	ALOGPS
logP	4.37	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	174.87 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.15 m³·mol⁻¹	ChemAxon
Polarizability	70.1 Å³	ChemAxon
Number of Rings	3	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

85118014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate (NP0312461)

MOL for NP0312461 (3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate)

3D MOL for NP0312461 (3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate)

3D SDF for NP0312461 (3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate)

3D-SDF for NP0312461 (3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate)

PDB for NP0312461 (3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate)

3D PDB for NP0312461 (3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate)

SMILES for NP0312461 (3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate)

INCHI for NP0312461 (3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate)

Structure for NP0312461 (3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate)

3D Structure for NP0312461 (3,6,7,8,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-4-yl benzoate)