NP-MRD: Showing NP-Card for (5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate (NP0249593)

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Record Information

Version

2.0

Created at

2022-09-07 12:11:40 UTC

Updated at

2022-09-07 12:11:41 UTC

NP-MRD ID

NP0249593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate

Description

(5AS,6S,7S,9aS)-6-{2-[(5aS,6S,7R,9aS)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-7-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate is found in Raspaciona aculeata. Based on a literature review very few articles have been published on (5aS,6S,7S,9aS)-6-{2-[(5aS,6S,7R,9aS)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-7-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214112D          

 42 45  0  0  1  0            999 V2000
   -2.1299    3.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    3.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    2.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.1809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5050    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    3.0059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8512    3.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    2.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.1809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1445    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.7684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4917    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2062   -0.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8590    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5656   -2.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3328   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.6638    0.0000 O   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
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
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 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END

     RDKit          3D

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   -3.8151    0.8424   -0.8348 C   0  0  2  0  0  0  0  0  0  0  0  0
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 41 96  1  0
M  END


  Mrv1652309072214112D          

 42 45  0  0  1  0            999 V2000
   -2.1299    3.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    3.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    2.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.1809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5050    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    3.0059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8512    3.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    2.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.1809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1445    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.7684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4917    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8590    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.5316    0.0000 C   0  0  1  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
    0.4917   -0.7066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3328   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.6638    0.0000 O   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
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0249593

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O8/c1-21(35)39-33(9)19-15-27-31(7,17-13-25(37)29(3,4)41-27)23(33)11-12-24-32(8)18-14-26(38)30(5,6)42-28(32)16-20-34(24,10)40-22(2)36/h23-24,27-28H,11-20H2,1-10H3/t23-,24-,27-,28-,31-,32-,33-,34+/m0/s1

> <INCHI_KEY>
NYJRAWTYAQFJOW-JZRWHWGSSA-N

> <FORMULA>
C34H54O8

> <MOLECULAR_WEIGHT>
590.798

> <EXACT_MASS>
590.381868699

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.31187950846858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,6S,7S,9aS)-6-{2-[(5aS,6S,7R,9aS)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-7-yl acetate

> <JCHEM_LOGP>
5.472534616666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.68428770224273

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.08222771044705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9385611029748824

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
157.9854

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,6S,7S,9aS)-6-{2-[(5aS,6S,7R,9aS)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.976   6.053   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.459   5.785   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.469   6.965   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.932   4.338   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.416   4.071   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.943   2.624   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.416   5.611   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.918   6.381   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.251   5.611   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.456   6.571   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.957   6.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.957   7.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.458   6.571   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.625   4.841   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.165   4.841   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.957   3.453   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.456   3.111   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.251   4.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.136   2.535   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.918   3.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.918   1.761   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.251   0.991   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.251  -0.549   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.585  -1.319   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.470   0.217   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.789  -0.359   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.291  -0.702   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.959  -2.089   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.499  -2.089   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.291  -3.477   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.792  -3.819   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.291  -5.017   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.789  -3.819   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.585  -2.859   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.251  -3.629   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.918  -2.859   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.918  -1.319   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.621  -1.265   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.102  -0.013   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.437  -0.067   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.160  -1.427   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.253   1.239   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   20                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    9   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    5   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   26   34                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   24   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   23   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
(5AS,6S,7S,9as)-6-{2-[(5as,6S,7R,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-7-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₄O₈

Average Mass

590.7980 Da

Monoisotopic Mass

590.38187 Da

IUPAC Name

(5aS,6S,7S,9aS)-6-{2-[(5aS,6S,7R,9aS)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-7-yl acetate

Traditional Name

(5aS,6S,7S,9aS)-6-{2-[(5aS,6S,7R,9aS)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H54O8/c1-21(35)39-33(9)19-15-27-31(7,17-13-25(37)29(3,4)41-27)23(33)11-12-24-32(8)18-14-26(38)30(5,6)42-28(32)16-20-34(24,10)40-22(2)36/h23-24,27-28H,11-20H2,1-10H3/t23-,24-,27-,28-,31-,32-,33-,34+/m0/s1

InChI Key

NYJRAWTYAQFJOW-JZRWHWGSSA-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
Oxepane
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ketone
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	5.47	ChemAxon
pKa (Strongest Acidic)	18.08	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	157.99 m³·mol⁻¹	ChemAxon
Polarizability	66.31 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

9203511

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

11028335

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate (NP0249593)

MOL for NP0249593 ((5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate)

3D MOL for NP0249593 ((5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate)

3D SDF for NP0249593 ((5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate)

3D-SDF for NP0249593 ((5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate)

PDB for NP0249593 ((5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate)

3D PDB for NP0249593 ((5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate)

SMILES for NP0249593 ((5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate)

INCHI for NP0249593 ((5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate)

Structure for NP0249593 ((5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate)

3D Structure for NP0249593 ((5as,6s,7s,9as)-6-{2-[(5as,6s,7r,9as)-7-(acetyloxy)-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxo-hexahydro-1-benzoxepin-7-yl acetate)