NP-MRD: Showing NP-Card for 3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate (NP0188367)

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Record Information

Version

2.0

Created at

2022-09-04 04:41:22 UTC

Updated at

2022-09-04 04:41:22 UTC

NP-MRD ID

NP0188367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate

Description

3-(Acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-7-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate is found in Raspaciona aculeata. 3-(Acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-7-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516292D          

 48 51  0  0  0  0            999 V2000
   -4.0926   -5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676   -5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -6.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -4.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -4.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -4.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -3.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -5.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -3.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4917   -3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1743   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5529   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7904   -1.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3208   -1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -2.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -5.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -5.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -6.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -5.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -8.8728   -2.7839    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331   -2.0681   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0267   -1.8640   -1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -1.6118    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -0.9301   -0.2794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3271   -1.3500   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6690    4.5981    2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    4.5603    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    0.7904   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719    0.4034   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8172   -5.1075   -0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9226    1.6153   -2.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8047    0.2643    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6214    1.2920    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191516292D          

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 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CCC2(C)C(CCC(C)(OC(C)=O)C2CCC2C(C)(CCC3OC(C)(C)C(CCC23C)OC(C)=O)OC(C)=O)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O10/c1-23(39)43-29-15-19-35(9)27(37(11,45-25(3)41)21-17-31(35)47-33(29,5)6)13-14-28-36(10)20-16-30(44-24(2)40)34(7,8)48-32(36)18-22-38(28,12)46-26(4)42/h27-32H,13-22H2,1-12H3

> <INCHI_KEY>
XDLYFLJARBYMJK-UHFFFAOYSA-N

> <FORMULA>
C38H62O10

> <MOLECULAR_WEIGHT>
678.904

> <EXACT_MASS>
678.434298196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
74.5064421630004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-7-yl acetate

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.227730025999998

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9039746787476752

> <JCHEM_POLAR_SURFACE_AREA>
123.66000000000001

> <JCHEM_REFRACTIVITY>
177.93300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepin-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -7.639 -10.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.099 -10.353   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.329 -11.686   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.329  -9.019   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.789  -9.019   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.121  -7.632   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.620  -7.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.416  -8.249   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.301  -6.713   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.416  -9.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.918 -10.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.251  -9.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.251  -8.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.768  -8.516   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.778  -6.802   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.295  -6.535   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.822  -5.087   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.285  -7.714   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.918  -7.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.918  -5.939   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.251  -5.169   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.251  -3.629   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.918  -2.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.391  -4.306   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.918  -1.319   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.251  -0.549   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.585  -1.319   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.789  -0.359   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.291  -0.702   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.291   0.838   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.792  -0.359   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.959  -2.089   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.291  -3.477   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.789  -3.819   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.585  -2.859   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.470  -4.395   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.499  -2.089   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.269  -3.423   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.809  -3.423   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.499  -4.756   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.599  -2.592   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.589  -3.771   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.062  -5.218   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.105  -3.504   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.620 -10.749   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.121 -10.407   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.430 -11.915   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.523 -11.043   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   19                                             
CONECT    9    8                                                            
CONECT   10    8   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13    8   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24   25   41                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   22   27   36                                             
CONECT   36   35                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   23   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   10   46                                                       
CONECT   46   45    5   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-7-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₂O₁₀

Average Mass

678.9040 Da

Monoisotopic Mass

678.43430 Da

IUPAC Name

3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-7-yl acetate

Traditional Name

3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepin-7-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2(C)C(CCC(C)(OC(C)=O)C2CCC2C(C)(CCC3OC(C)(C)C(CCC23C)OC(C)=O)OC(C)=O)OC1(C)C

InChI Identifier

InChI=1S/C38H62O10/c1-23(39)43-29-15-19-35(9)27(37(11,45-25(3)41)21-17-31(35)47-33(29,5)6)13-14-28-36(10)20-16-30(44-24(2)40)34(7,8)48-32(36)18-22-38(28,12)46-26(4)42/h27-32H,13-22H2,1-12H3

InChI Key

XDLYFLJARBYMJK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Raspaciona aculeata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tetracarboxylic acid or derivatives
Oxepane
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	6.17	ALOGPS
logP	5.23	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.93 m³·mol⁻¹	ChemAxon
Polarizability	74.51 Å³	ChemAxon
Number of Rings	4	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

73093670

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate (NP0188367)

MOL for NP0188367 (3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate)

3D MOL for NP0188367 (3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate)

3D SDF for NP0188367 (3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate)

3D-SDF for NP0188367 (3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate)

PDB for NP0188367 (3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate)

3D PDB for NP0188367 (3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate)

SMILES for NP0188367 (3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate)

INCHI for NP0188367 (3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate)

Structure for NP0188367 (3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate)

3D Structure for NP0188367 (3-(acetyloxy)-6-{2-[3,7-bis(acetyloxy)-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate)