NP-MRD: Showing NP-Card for 8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+ (NP0039588)

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Record Information

Version

2.0

Created at

2021-06-20 21:58:37 UTC

Updated at

2021-06-30 00:13:00 UTC

NP-MRD ID

NP0039588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+

Provided By

JEOL Database JEOL Logo

Description

8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+ is found in Cyrtocymura scorpioides and Vernonia scorpioides. 8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+ was first documented in 2010 (Buskuhl, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123583D          

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     RDKit          3D

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  Mrv1652306202123583D          

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    3.1263   -2.5905    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -3.1969    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.3580    4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    0.8921    3.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.1388    5.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    1.0236    5.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    3.4283    4.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    3.6880    3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    2.0907    4.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    4.3700    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    2.0430    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.4232    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 28  6  1  0  0  0  0
  6  7  2  0  0  0  0
 19 20  1  0  0  0  0
 25 26  1  1  0  0  0
 20 23  1  0  0  0  0
 14 15  1  1  0  0  0
 14 17  1  0  0  0  0
 17 24  1  0  0  0  0
 13  8  1  0  0  0  0
 17 16  1  1  0  0  0
 14 16  1  0  0  0  0
 20 22  1  6  0  0  0
  8  9  1  0  0  0  0
 28 29  2  0  0  0  0
 20 21  1  0  0  0  0
  6  5  1  0  0  0  0
  7 25  1  0  0  0  0
  5  4  1  0  0  0  0
 14 13  1  0  0  0  0
  9 10  1  0  0  0  0
 23 25  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
 10 12  2  0  0  0  0
 18 19  1  0  0  0  0
  4  2  1  0  0  0  0
 18 17  1  0  0  0  0
  2  1  1  0  0  0  0
 25 27  1  0  0  0  0
  2  3  2  0  0  0  0
 23 24  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
  8 35  1  1  0  0  0
 23 52  1  6  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 22 51  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 26 53  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12OC(=O)C(=C1[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1(O[C@@]11O[C@]2([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O10/c1-9(20)25-8-11-13-12(26-10(2)21)7-17(4)18(29-17)6-5-16(3,23)15(28-18)19(13,24)27-14(11)22/h12,15,23-24H,5-8H2,1-4H3/t12-,15+,16+,17+,18+,19-/m0/s1

> <INCHI_KEY>
BRVNVNAIJJELEH-PLZQHRNFSA-N

> <FORMULA>
C19H24O10

> <MOLECULAR_WEIGHT>
412.391

> <EXACT_MASS>
412.136946973

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.707431867210715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,3R,5S,10S,11R,12R)-5-(acetyloxy)-10,12-dihydroxy-3,12-dimethyl-8-oxo-2,9,15-trioxatetracyclo[9.3.1.0^{1,3}.0^{6,10}]pentadec-6-en-7-yl]methyl acetate

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.16332163333333372

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.962823857112195

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.180794387099594

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2997016455495585

> <JCHEM_POLAR_SURFACE_AREA>
141.12

> <JCHEM_REFRACTIVITY>
92.63690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3R,5S,10S,11R,12R)-5-(acetyloxy)-10,12-dihydroxy-3,12-dimethyl-8-oxo-2,9,15-trioxatetracyclo[9.3.1.0^{1,3}.0^{6,10}]pentadec-6-en-7-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.0616    1.3465   -5.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    1.0737   -4.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    0.5800   -5.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    1.4403   -3.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750    1.2831   -2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.7337   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.0634   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631   -0.4453    0.0699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0347   -1.0014   -1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -0.7023   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -1.3871   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    0.0282   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -1.2998    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -1.1668    1.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4325   -2.3251    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.0744    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -0.0921    2.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7700    0.4469    4.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    1.5610    4.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    2.5361    3.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2575    2.9488    3.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    3.7197    3.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.8377    2.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0402    0.4654    2.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    2.0510    0.9412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1209    1.9160    1.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    3.3276    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    3.1612   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    4.0672   -1.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.7475   -5.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    1.0726   -6.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    2.4114   -5.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.8810   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    0.2311   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -0.6652    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -2.4704   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -1.0863   -3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -1.0934   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -2.3542    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -1.1369   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -2.1056    2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.5905    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -3.1969    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.3580    4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    0.8921    3.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.1388    5.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    1.0236    5.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    3.4283    4.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    3.6880    3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    2.0907    4.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    4.3700    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    2.0430    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.4232    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28  6  1  0
  6  7  2  0
 19 20  1  0
 25 26  1  1
 20 23  1  0
 14 15  1  1
 14 17  1  0
 17 24  1  0
 13  8  1  0
 17 16  1  1
 14 16  1  0
 20 22  1  6
  8  9  1  0
 28 29  2  0
 20 21  1  0
  6  5  1  0
  7 25  1  0
  5  4  1  0
 14 13  1  0
  9 10  1  0
 23 25  1  0
 10 11  1  0
  7  8  1  0
 10 12  2  0
 18 19  1  0
  4  2  1  0
 18 17  1  0
  2  1  1  0
 25 27  1  0
  2  3  2  0
 23 24  1  0
 13 39  1  0
 13 40  1  0
  8 35  1  1
 23 52  1  6
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 22 51  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 26 53  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
  5 33  1  0
  5 34  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.062   1.347  -5.714  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.038   1.074  -4.734  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.118   0.580  -5.023  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.350   1.440  -3.483  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.675   1.283  -2.497  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.129   1.734  -1.196  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.316   1.063  -0.128  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.463  -0.445   0.070  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.035  -1.001  -1.151  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.345  -0.702  -1.379  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.822  -1.387  -2.622  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.032   0.028  -0.677  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.823  -1.300   0.353  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.579  -1.167   1.692  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.433  -2.325   2.095  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.251   0.074   1.722  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.226  -0.092   2.738  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.770   0.447   4.035  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.801   1.561   4.600  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.137   2.536   3.527  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.258   2.949   3.992  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.948   3.720   3.473  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.152   1.838   2.162  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.040   0.465   2.489  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.746   2.051   0.941  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.121   1.916   1.248  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.498   3.328   0.368  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.046   3.161  -0.867  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.421   4.067  -1.589  0.00  0.00           O+0
HETATM   30  H   UNK     0      -1.940   0.748  -5.462  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.728   1.073  -6.719  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.307   2.411  -5.708  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.554   1.881  -2.768  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.977   0.231  -2.448  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.191  -0.665   0.861  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.785  -2.470  -2.484  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.205  -1.086  -3.472  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.856  -1.093  -2.823  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.529  -2.354   0.256  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.542  -1.137  -0.462  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.024  -2.106   2.990  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.126  -2.591   1.291  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.807  -3.197   2.311  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.867  -0.358   4.771  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.762   0.892   3.894  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.335   2.139   5.363  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.007   1.024   5.116  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.209   3.428   4.976  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.697   3.688   3.313  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.934   2.091   4.060  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.499   4.370   2.902  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.163   2.043   1.774  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.558   1.423   0.524  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   33   34                                             
CONECT    6   28    7    5                                                  
CONECT    7    6   25    8                                                  
CONECT    8   13    9    7   35                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   36   37   38                                             
CONECT   12   10                                                            
CONECT   13    8   14   39   40                                             
CONECT   14   15   17   16   13                                             
CONECT   15   14   41   42   43                                             
CONECT   16   17   14                                                       
CONECT   17   14   24   16   18                                             
CONECT   18   19   17   44   45                                             
CONECT   19   20   18   46   47                                             
CONECT   20   19   23   22   21                                             
CONECT   21   20   48   49   50                                             
CONECT   22   20   51                                                       
CONECT   23   20   25   24   52                                             
CONECT   24   17   23                                                       
CONECT   25   26    7   23   27                                             
CONECT   26   25   53                                                       
CONECT   27   28   25                                                       
CONECT   28   27    6   29                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    8                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   26                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

RDKit          3D

53 56  0  0  0  0  0  0  0  0999 V2000
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   -2.8221   -1.3871   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4325   -2.3251    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.0744    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -0.0921    2.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7700    0.4469    4.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    1.5610    4.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    2.5361    3.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2575    2.9488    3.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    3.7197    3.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.8377    2.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0402    0.4654    2.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    2.0510    0.9412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1209    1.9160    1.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    3.3276    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    3.1612   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    4.0672   -1.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.7475   -5.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    1.0726   -6.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    2.4114   -5.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.8810   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    0.2311   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -0.6652    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -2.4704   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -1.0863   -3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -1.0934   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -2.3542    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -1.1369   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -2.1056    2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.5905    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -3.1969    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.3580    4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3351    2.1388    5.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    1.0236    5.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    3.4283    4.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    3.6880    3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    2.0907    4.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    4.3700    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    2.0430    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.4232    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
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  6  7  2  0
 19 20  1  0
 25 26  1  1
 20 23  1  0
 14 15  1  1
 14 17  1  0
 17 24  1  0
 13  8  1  0
 17 16  1  1
 14 16  1  0
 20 22  1  6
  8  9  1  0
 28 29  2  0
 20 21  1  0
  6  5  1  0
  7 25  1  0
  5  4  1  0
 14 13  1  0
  9 10  1  0
 23 25  1  0
 10 11  1  0
  7  8  1  0
 10 12  2  0
 18 19  1  0
  4  2  1  0
 18 17  1  0
  2  1  1  0
 25 27  1  0
  2  3  2  0
 23 24  1  0
 13 39  1  0
 13 40  1  0
  8 35  1  1
 23 52  1  6
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 22 51  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 26 53  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
  5 33  1  0
  5 34  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₁₀

Average Mass

412.3910 Da

Monoisotopic Mass

412.13695 Da

IUPAC Name

[(1R,3R,5S,10S,11R,12R)-5-(acetyloxy)-10,12-dihydroxy-3,12-dimethyl-8-oxo-2,9,15-trioxatetracyclo[9.3.1.0^{1,3}.0^{6,10}]pentadec-6-en-7-yl]methyl acetate

Traditional Name

[(1R,3R,5S,10S,11R,12R)-5-(acetyloxy)-10,12-dihydroxy-3,12-dimethyl-8-oxo-2,9,15-trioxatetracyclo[9.3.1.0^{1,3}.0^{6,10}]pentadec-6-en-7-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12OC(=O)C(=C1[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1(O[C@@]11O[C@]2([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C19H24O10/c1-9(20)25-8-11-13-12(26-10(2)21)7-17(4)18(29-17)6-5-16(3,23)15(28-18)19(13,24)27-14(11)22/h12,15,23-24H,5-8H2,1-4H3/t12-,15+,16+,17+,18+,19-/m0/s1

InChI Key

BRVNVNAIJJELEH-PLZQHRNFSA-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
Cyrtocymura scorpioides	LOTUS Database	35616633
Vernonia scorpioides	JEOL database	Buskuhl, H., et al, Phytochem. 71, 1539 (2010)

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	-0.12	ALOGPS
logP	-0.16	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.18	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.64 m³·mol⁻¹	ChemAxon
Polarizability	39.71 Å³	ChemAxon
Number of Rings	4	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

Buskuhl, H., et al. (2010). Buskuhl, H., et al, Phytochem. 71, 1539 (2010). Phytochem..

Showing NP-Card for 8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+ (NP0039588)

MOL for NP0039588 (8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+)

3D MOL for NP0039588 (8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+)

3D SDF for NP0039588 (8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+)

3D-SDF for NP0039588 (8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+)

PDB for NP0039588 (8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+)

3D PDB for NP0039588 (8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+)

SMILES for NP0039588 (8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+)

INCHI for NP0039588 (8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+)

Structure for NP0039588 (8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+)

3D Structure for NP0039588 (8alpha,13-diacetoxy-1alpha,10alpha-1beta,5beta-diepoxygermacra-7(11)-en-1+)