NP-MRD: Showing NP-Card for 3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane (NP0189314)

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Record Information

Version

2.0

Created at

2022-09-04 05:46:58 UTC

Updated at

2022-09-04 05:46:59 UTC

NP-MRD ID

NP0189314

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane

Description

3-[(2S)-4-[(2E,4E,6S)-6-[(2S,5R,6R)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]Nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanimidic acid; ethane belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane is found in Streptomyces lydicus. Based on a literature review very few articles have been published on 3-[(2S)-4-[(2E,4E,6S)-6-[(2S,5R,6R)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]Nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanimidic acid; ethane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207472D          

 45 48  0  0  1  0            999 V2000
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155   -3.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   -3.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8936   -2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954   -1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9220   -1.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7981   -0.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4086    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3387    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5530   -2.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2826   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0133   -2.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
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 27 33  1  0  0  0  0
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  9 37  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 38 45  1  0  0  0  0
M  END

     RDKit          3D

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 37 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  1
 40 85  1  0
 41 86  1  6
 42 87  1  0
 42 88  1  0
 42 89  1  0
 10 55  1  1
 13 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  6
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  1
 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  1
 26 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  6
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END


  Mrv1652309042207472D          

 45 48  0  0  1  0            999 V2000
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155   -3.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   -3.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8936   -2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954   -1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9220   -1.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6015   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981   -0.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2254    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1555    1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8324    1.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3387    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5219    3.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    2.4968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0981    3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964    2.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    1.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.5246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4169    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    1.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7696    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    2.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677    1.2193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4799    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9316   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6917    0.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7440   -0.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2838   -1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0940   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6337   -2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3633   -2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9030   -3.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   -2.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2826   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0133   -2.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  1  0  0  0
 27 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  6  0  0  0
 12 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 38 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC.CN=C(O)CC[C@@H]1N(C2CCC(O)C(C)O2)C(=O)C(C(=O)\C=C\C(\C)=C\[C@H](C)C2OC3(C)O[C@H](C=C[C@]33CO3)[C@H]2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N2O9.C2H6/c1-17(15-18(2)29-19(3)24-13-14-32(16-40-32)31(5,42-24)43-29)7-9-23(36)27-28(38)21(8-11-25(37)33-6)34(30(27)39)26-12-10-22(35)20(4)41-26;1-2/h7,9,13-15,18-22,24,26-27,29,35H,8,10-12,16H2,1-6H3,(H,33,37);1-2H3/b9-7+,17-15+;/t18-,19+,20?,21-,22?,24+,26?,27?,29?,31?,32-;/m0./s1

> <INCHI_KEY>
JMRPCKMAMNSCKM-MXGZFXRRSA-N

> <FORMULA>
C34H50N2O9

> <MOLECULAR_WEIGHT>
630.779

> <EXACT_MASS>
630.351631198

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
63.80148431449988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S)-4-[(2E,4E,6S)-6-[(2S,5R,6R)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanimidic acid; ethane

> <JCHEM_LOGP>
2.14132730368172

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.064136542335119

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.153772943859638

> <JCHEM_PKA_STRONGEST_BASIC>
6.415267522372242

> <JCHEM_POLAR_SURFACE_AREA>
147.49

> <JCHEM_REFRACTIVITY>
158.89120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S)-4-[(2E,4E,6S)-6-[(2S,5R,6R)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanimidic acid; ethane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.770   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.469  -7.190   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      14.265  -5.872   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      15.805  -5.902   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.548  -7.251   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.601  -4.584   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.858  -3.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.654  -1.917   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.056  -0.498   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.556  -0.148   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.221   0.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.090   2.044   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.354   2.924   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.696   2.698   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.566   4.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.171   4.887   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.041   6.421   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.908   4.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.514   4.661   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.383   6.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.250   3.780   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.953   4.611   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.449   4.281   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.569   5.545   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.012   2.918   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.749   0.979   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.245   0.650   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.948   1.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.618   2.984   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.170   2.461   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.441   3.977   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.580   2.276   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.096   2.005   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.539  -0.287   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.958   0.311   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      18.189  -1.787   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      19.196  -2.951   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.709  -2.661   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.716  -3.826   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.211  -5.281   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.219  -6.445   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.699  -5.571   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.194  -7.026   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.691  -4.406   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   35                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   30                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   24   31   32                                             
CONECT   31   30   32                                                       
CONECT   32   31   30                                                       
CONECT   33   27   22   34                                                  
CONECT   34   33                                                            
CONECT   35   12   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    9   38                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   38                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
3-[(2S)-4-[(2E,4E,6S)-6-[(2S,5R,6R)-1,6-Dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanimidate; ethane	Generator

Chemical Formula

C₃₄H₅₀N₂O₉

Average Mass

630.7790 Da

Monoisotopic Mass

630.35163 Da

IUPAC Name

3-[(2S)-4-[(2E,4E,6S)-6-[(2S,5R,6R)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanimidic acid; ethane

Traditional Name

CAS Registry Number

Not Available

SMILES

CC.CN=C(O)CC[C@@H]1N(C2CCC(O)C(C)O2)C(=O)C(C(=O)\C=C\C(\C)=C\[C@H](C)C2OC3(C)O[C@H](C=C[C@]33CO3)[C@H]2C)C1=O

InChI Identifier

InChI=1S/C32H44N2O9.C2H6/c1-17(15-18(2)29-19(3)24-13-14-32(16-40-32)31(5,42-24)43-29)7-9-23(36)27-28(38)21(8-11-25(37)33-6)34(30(27)39)26-12-10-22(35)20(4)41-26;1-2/h7,9,13-15,18-22,24,26-27,29,35H,8,10-12,16H2,1-6H3,(H,33,37);1-2H3/b9-7+,17-15+;/t18-,19+,20?,21-,22?,24+,26?,27?,29?,31?,32-;/m0./s1

InChI Key

JMRPCKMAMNSCKM-MXGZFXRRSA-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
Streptomyces lydicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
1,3-diketone
N-alkylpyrrolidine
1,3-dicarbonyl compound
3-pyrrolidone
2-pyrrolidone
Pyrrolidone
Pyran
Oxane
Meta-dioxane
Alpha,beta-unsaturated ketone
Tertiary carboxylic acid amide
Pyrrolidine
Enone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Lactam
Ketone
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxirane
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Saturated hydrocarbon
Hydrocarbon
Aliphatic heteropolycyclic compound

Molecular Framework

Not Available

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	2.14	ChemAxon
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.49 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.89 m³·mol⁻¹	ChemAxon
Polarizability	63.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

163189065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane (NP0189314)

MOL for NP0189314 (3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane)

3D MOL for NP0189314 (3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane)

3D SDF for NP0189314 (3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane)

3D-SDF for NP0189314 (3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane)

PDB for NP0189314 (3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane)

3D PDB for NP0189314 (3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane)

SMILES for NP0189314 (3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane)

INCHI for NP0189314 (3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane)

Structure for NP0189314 (3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane)

3D Structure for NP0189314 (3-[(2s)-4-[(2e,4e,6s)-6-[(2s,5r,6r)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-n-methylpropanimidic acid; ethane)