NP-MRD: Showing NP-Card for (1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate (NP0213510)

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Record Information

Version

2.0

Created at

2022-09-05 12:31:21 UTC

Updated at

2022-09-05 12:31:21 UTC

NP-MRD ID

NP0213510

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate

Description

(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--(furan-3-yl)-4-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl (2R,3S)-2-hydroxy-3-methylpentanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on (R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--(furan-3-yl)-4-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl (2R,3S)-2-hydroxy-3-methylpentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214312D          

 46 50  0  0  1  0            999 V2000
    1.5231    2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1623    2.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8273    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    4.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    4.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5433    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  4 14  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 20  1  0  0  0  0
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  2 46  1  0  0  0  0
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 35 46  1  0  0  0  0
M  END

     RDKit          3D

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 15 62  1  0
 15 63  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
M  END


  Mrv1652309052214312D          

 46 50  0  0  1  0            999 V2000
    1.5231    2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1623    2.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8273    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    4.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    4.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5433    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.9806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1454    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    1.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4893   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4724   -1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.9128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9480   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5977   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.5430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9626   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0681    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.7918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 46 45  1  1  0  0  0
  2 46  1  0  0  0  0
 44 46  1  0  0  0  0
 35 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213510

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C(=C)[C@@]23O[C@@H]2C[C@@H](C2=COC=C2)[C@]13C)[C@@]1(C)C=CC(=O)OC(C)(C)[C@@H]1CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O11/c1-10-18(2)28(39)31(40)44-30-29(43-20(4)36)27(33(7)13-11-25(37)46-32(5,6)23(33)16-26(38)41-9)19(3)35-24(45-35)15-22(34(30,35)8)21-12-14-42-17-21/h11-14,17-18,22-24,27-30,39H,3,10,15-16H2,1-2,4-9H3/t18-,22-,23-,24+,27+,28+,29+,30-,33-,34+,35+/m0/s1

> <INCHI_KEY>
LJHQUAFDGSPXHQ-LRAXOYAMSA-N

> <FORMULA>
C35H46O11

> <MOLECULAR_WEIGHT>
642.742

> <EXACT_MASS>
642.304012301

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.62813788876998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--(furan-3-yl)-4-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl (2R,3S)-2-hydroxy-3-methylpentanoate

> <JCHEM_LOGP>
3.967672573333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48023279095069

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8598786332767543

> <JCHEM_POLAR_SURFACE_AREA>
151.10000000000002

> <JCHEM_REFRACTIVITY>
163.31699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--(furan-3-yl)-4-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-2-yl (2R,3S)-2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.843   4.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.761   2.891   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.291   3.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.903   4.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.144   3.569   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.389   4.763   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.666   6.123   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.278   7.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.271   8.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.765   7.938   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.006   7.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.619   8.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.520   6.744   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.068   5.488   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.481   4.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.718   5.793   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.541   7.323   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.131   5.181   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.367   6.098   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.208   1.830   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.738   2.007   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.350   3.420   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.433   4.656   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.880   3.596   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.596   0.417   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.513  -0.819   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.043  -0.643   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.656   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.961  -1.880   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.348  -3.293   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.491  -1.704   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.103  -0.291   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.408  -2.941   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.938  -2.764   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.066   0.241   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.849  -1.085   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.173  -1.014   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.664  -2.473   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.133  -2.935   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.148  -4.475   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.688  -4.965   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.771  -3.728   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.704  -0.552   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.689   0.988   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.994   2.497   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.148   1.478   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    6   14                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20    3   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   25   36   37   46                                             
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
CONECT   43   37   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   46                                                       
CONECT   46   45    2   44   35                                             
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
(R,1BR,2R,3R,4R,5AS,5BR)-3-(acetyloxy)--(furan-3-yl)-4-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl (2R,3S)-2-hydroxy-3-methylpentanoic acid	Generator

Chemical Formula

C₃₅H₄₆O₁₁

Average Mass

642.7420 Da

Monoisotopic Mass

642.30401 Da

IUPAC Name

Traditional Name

(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--(furan-3-yl)-4-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-2-yl (2R,3S)-2-hydroxy-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C(=C)[C@@]23O[C@@H]2C[C@@H](C2=COC=C2)[C@]13C)[C@@]1(C)C=CC(=O)OC(C)(C)[C@@H]1CC(=O)OC

InChI Identifier

InChI=1S/C35H46O11/c1-10-18(2)28(39)31(40)44-30-29(43-20(4)36)27(33(7)13-11-25(37)46-32(5,6)23(33)16-26(38)41-9)19(3)35-24(45-35)15-22(34(30,35)8)21-12-14-42-17-21/h11-14,17-18,22-24,27-30,39H,3,10,15-16H2,1-2,4-9H3/t18-,22-,23-,24+,27+,28+,29+,30-,33-,34+,35+/m0/s1

InChI Key

LJHQUAFDGSPXHQ-LRAXOYAMSA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Furan
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Lactone
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.97	ChemAxon
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.1 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	163.32 m³·mol⁻¹	ChemAxon
Polarizability	66.63 Å³	ChemAxon
Number of Rings	5	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

162983400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate (NP0213510)

MOL for NP0213510 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D MOL for NP0213510 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D SDF for NP0213510 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D-SDF for NP0213510 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

PDB for NP0213510 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D PDB for NP0213510 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

SMILES for NP0213510 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

INCHI for NP0213510 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

Structure for NP0213510 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D Structure for NP0213510 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)