NP-MRD: Showing NP-Card for (1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene (NP0041886)

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Record Information

Version

2.0

Created at

2021-06-20 23:41:33 UTC

Updated at

2021-06-30 00:16:39 UTC

NP-MRD ID

NP0041886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene

Provided By

JEOL Database JEOL Logo

Description

(1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene is found in Dilophus spiralis. (1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene was first documented in 2012 (Ioannou, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101413D          

 57 58  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101413D          

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   -0.1597   -5.0898    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -4.2784    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -3.1781   -3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -1.4762   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.7094   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.2834   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -2.9486   -3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -3.4407   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631   -1.4189   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -2.8612   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -1.3344   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.2183   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    2.7414   -3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031    3.2406   -4.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.6362   -4.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.1880    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    0.9854   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.7051   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    3.1313    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    3.7835   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    2.7356   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -0.1490    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.6746    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.0059   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.4859   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.7729   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
 24 23  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
 21 20  2  0  0  0  0
  8  9  1  6  0  0  0
 20 19  1  0  0  0  0
  4  2  1  0  0  0  0
 19 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 12  1  0  0  0  0
  2  1  2  3  0  0  0
 25  8  1  0  0  0  0
 25 57  1  1  0  0  0
 10 11  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
 25 24  1  0  0  0  0
 15 16  1  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 21 23  1  0  0  0  0
 16 18  2  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 11 39  1  0  0  0  0
 20 49  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 14 43  1  6  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  4 31  1  1  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C([H])([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-14(2)18-13-21(24)22(6)12-11-16(4)20(25-17(5)23)10-8-15(3)7-9-19(18)22/h8,11,18-20H,1,7,9-10,12-13H2,2-6H3/b15-8-,16-11-/t18-,19+,20-,22-/m1/s1

> <INCHI_KEY>
NXXCCEOEKNJXPD-YOSFKCKKSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.495

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.906568249483016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aR,7R,12aS)-3a,6,10-trimethyl-3-oxo-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,7H,8H,11H,12H,12aH-cyclopenta[11]annulen-7-yl acetate

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.722054648666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.889809611533513

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
102.61519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aR,7R,12aS)-3a,6,10-trimethyl-3-oxo-1-(prop-1-en-2-yl)-1H,2H,4H,7H,8H,11H,12H,12aH-cyclopenta[11]annulen-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.5869   -3.8240    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -2.9121    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.9206    2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -2.8680    0.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3532   -4.2058    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -4.0922   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -5.0602   -2.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -2.6524   -1.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3265   -2.4929   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.2874   -2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -2.4107   -2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -1.4255   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -1.7794   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    0.0627   -1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0916    0.7497   -2.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    1.8171   -3.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    2.3909   -4.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    2.2639   -3.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    0.6097   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    1.7440   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    1.6747    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    2.9014    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    0.4052    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -0.4628   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -1.8861   -0.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3434   -4.5945   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -3.8260    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -2.1823    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -1.8945    2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -0.9166    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -2.6200    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -5.0898    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -4.2784    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -3.1781   -3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -1.4762   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.7094   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.2834   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -2.9486   -3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -3.4407   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631   -1.4189   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -2.8612   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -1.3344   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.2183   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    2.7414   -3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031    3.2406   -4.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.6362   -4.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.1880    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    0.9854   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.7051   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    3.1313    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    3.7835   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    2.7356   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -0.1490    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.6746    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.0059   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.4859   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.7729   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
  6  5  1  0
  5  4  1  0
  4 25  1  0
 24 23  1  0
 12 13  1  0
 11 12  2  0
 21 22  1  0
 21 20  2  0
  8  9  1  6
 20 19  1  0
  4  2  1  0
 19 14  1  0
  2  3  1  0
 14 12  1  0
  2  1  2  3
 25  8  1  0
 25 57  1  1
 10 11  1  0
  6  7  2  0
 14 15  1  0
 25 24  1  0
 15 16  1  0
  8 10  1  0
 16 17  1  0
 21 23  1  0
 16 18  2  0
 10 37  1  0
 10 38  1  0
 24 55  1  0
 24 56  1  0
 23 53  1  0
 23 54  1  0
 11 39  1  0
 20 49  1  0
 19 47  1  0
 19 48  1  0
 14 43  1  6
  5 32  1  0
  5 33  1  0
  4 31  1  1
 13 40  1  0
 13 41  1  0
 13 42  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  1 26  1  0
  1 27  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.587  -3.824   0.661  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.698  -2.912   1.096  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.135  -1.921   2.149  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.223  -2.868   0.698  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.353  -4.206   0.195  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.220  -4.092  -1.304  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.276  -5.060  -2.054  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.054  -2.652  -1.772  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.327  -2.493  -2.424  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.134  -2.287  -2.825  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.574  -2.411  -2.380  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.434  -1.426  -2.036  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.847  -1.779  -1.634  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.087   0.063  -1.998  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.092   0.750  -2.774  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.680   1.817  -3.506  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.843   2.391  -4.258  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.544   2.264  -3.557  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.084   0.610  -0.549  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.106   1.744  -0.358  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.870   1.675   0.180  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.002   2.901   0.253  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.234   0.405   0.710  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.355  -0.463  -0.417  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.221  -1.886  -0.425  0.00  0.00           C+0
HETATM   26  H   UNK     0      -2.343  -4.595  -0.064  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.615  -3.826   1.015  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.108  -2.182   2.579  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.418  -1.895   2.976  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.227  -0.917   1.732  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.329  -2.620   1.616  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.160  -5.090   0.580  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.421  -4.278   0.430  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.439  -3.178  -3.272  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.475  -1.476  -2.803  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.146  -2.709  -1.737  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.936  -1.283  -3.213  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.023  -2.949  -3.696  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.936  -3.441  -2.368  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.063  -1.419  -0.624  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.019  -2.861  -1.636  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.569  -1.334  -2.326  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.104   0.218  -2.451  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.602   2.741  -3.554  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.503   3.241  -4.857  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.259   1.636  -4.930  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.863  -0.188   0.167  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.081   0.985  -0.285  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.454   2.705  -0.738  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.245   3.131   1.296  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.484   3.784  -0.177  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.935   2.736  -0.296  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.961  -0.149   1.315  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.563   0.675   1.413  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.147   0.006  -1.387  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.447  -0.486  -0.337  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.298  -1.773  -0.255  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   28   29   30                                             
CONECT    4    5   25    2   31                                             
CONECT    5    6    4   32   33                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9   25   10                                             
CONECT    9    8   34   35   36                                             
CONECT   10   11    8   37   38                                             
CONECT   11   12   10   39                                                  
CONECT   12   13   11   14                                                  
CONECT   13   12   40   41   42                                             
CONECT   14   19   12   15   43                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   44   45   46                                             
CONECT   18   16                                                            
CONECT   19   20   14   47   48                                             
CONECT   20   21   19   49                                                  
CONECT   21   22   20   23                                                  
CONECT   22   21   50   51   52                                             
CONECT   23   24   21   53   54                                             
CONECT   24   23   25   55   56                                             
CONECT   25    4    8   57   24                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

RDKit          3D

57 58  0  0  0  0  0  0  0  0999 V2000
   -2.5869   -3.8240    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -2.9121    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.9206    2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -2.8680    0.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3532   -4.2058    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -4.0922   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -5.0602   -2.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -2.6524   -1.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3265   -2.4929   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.2874   -2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -2.4107   -2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -1.4255   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -1.7794   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    0.0627   -1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0916    0.7497   -2.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8426    2.3909   -4.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    2.2639   -3.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    0.6097   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    1.7440   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    1.6747    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    2.9014    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    0.4052    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -0.4628   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -1.8861   -0.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3434   -4.5945   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -3.8260    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -2.1823    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -1.8945    2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -0.9166    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -2.6200    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -5.0898    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -4.2784    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -3.1781   -3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -1.4762   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.7094   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.2834   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -2.9486   -3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -3.4407   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631   -1.4189   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -2.8612   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -1.3344   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.2183   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    2.7414   -3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031    3.2406   -4.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.6362   -4.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.1880    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    0.9854   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.7051   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    3.1313    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    3.7835   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    2.7356   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -0.1490    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.6746    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.0059   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.4859   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.7729   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
  6  5  1  0
  5  4  1  0
  4 25  1  0
 24 23  1  0
 12 13  1  0
 11 12  2  0
 21 22  1  0
 21 20  2  0
  8  9  1  6
 20 19  1  0
  4  2  1  0
 19 14  1  0
  2  3  1  0
 14 12  1  0
  2  1  2  3
 25  8  1  0
 25 57  1  1
 10 11  1  0
  6  7  2  0
 14 15  1  0
 25 24  1  0
 15 16  1  0
  8 10  1  0
 16 17  1  0
 21 23  1  0
 16 18  2  0
 10 37  1  0
 10 38  1  0
 24 55  1  0
 24 56  1  0
 23 53  1  0
 23 54  1  0
 11 39  1  0
 20 49  1  0
 19 47  1  0
 19 48  1  0
 14 43  1  6
  5 32  1  0
  5 33  1  0
  4 31  1  1
 13 40  1  0
 13 41  1  0
 13 42  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  1 26  1  0
  1 27  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₃

Average Mass

344.4950 Da

Monoisotopic Mass

344.23514 Da

IUPAC Name

(1S,3aR,7R,12aS)-3a,6,10-trimethyl-3-oxo-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,7H,8H,11H,12H,12aH-cyclopenta[11]annulen-7-yl acetate

Traditional Name

(1S,3aR,7R,12aS)-3a,6,10-trimethyl-3-oxo-1-(prop-1-en-2-yl)-1H,2H,4H,7H,8H,11H,12H,12aH-cyclopenta[11]annulen-7-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C([H])([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]12[H]

InChI Identifier

InChI=1S/C22H32O3/c1-14(2)18-13-21(24)22(6)12-11-16(4)20(25-17(5)23)10-8-15(3)7-9-19(18)22/h8,11,18-20H,1,7,9-10,12-13H2,2-6H3/b15-8-,16-11-/t18-,19+,20-,22-/m1/s1

InChI Key

NXXCCEOEKNJXPD-YOSFKCKKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dictyota spiralis	JEOL database	Ioannou, E., et al, Eur. J. Org. Chem. 2012, 5177

Chemical Taxonomy

Classification

Not classified

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	5.61	ALOGPS
logP	4.72	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.62 m³·mol⁻¹	ChemAxon
Polarizability	39.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Ioannou, E., et al. (2012). Ioannou, E., et al, Eur. J. Org. Chem. 2012, 5177. Eur. J. Org. Chem..

Showing NP-Card for (1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene (NP0041886)

MOL for NP0041886 ((1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene)

3D MOL for NP0041886 ((1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene)

3D SDF for NP0041886 ((1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene)

3D-SDF for NP0041886 ((1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene)

PDB for NP0041886 ((1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene)

3D PDB for NP0041886 ((1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene)

SMILES for NP0041886 ((1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene)

INCHI for NP0041886 ((1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene)

Structure for NP0041886 ((1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene)

3D Structure for NP0041886 ((1R,3E,5R,7E,11S,12S)-5-acetoxy-14-oxo-3,7,18-dolabellatriene)