NP-MRD: Showing NP-Card for 2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate (NP0326400)

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Record Information

Version

2.0

Created at

2022-09-12 07:54:54 UTC

Updated at

2022-09-12 07:54:55 UTC

NP-MRD ID

NP0326400

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate

Description

2,6-Bis(acetyloxy)-5-ethyl-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]heptan-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate is found in Tinospora cordifolia. Based on a literature review very few articles have been published on 2,6-bis(acetyloxy)-5-ethyl-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]heptan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209542D          

 54 57  0  0  0  0            999 V2000
   -0.0434   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -2.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -2.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -5.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -4.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9246   -3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6677   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    0.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 16 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END

     RDKit          3D

114117  0  0  0  0  0  0  0  0999 V2000
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    3.4980    4.0482   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1729   -2.6283   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 98  1  6
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 45101  1  0
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 47103  1  0
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 38 90  1  0
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 38 92  1  0
 49106  1  0
 49107  1  0
 49108  1  0
 50109  1  0
 50110  1  0
 50111  1  0
 53112  1  0
 53113  1  0
 53114  1  0
M  END


  Mrv1652309122209542D          

 54 57  0  0  0  0            999 V2000
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    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    0.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 16 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0326400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CC(OC(C)=O)C(C)(OC(C)=O)C1CCC2(OC(C)=O)C3=CC(=O)C4CC(OC(C)=O)C(CC4(C)C3CCC12C)OC(C)=O)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O13/c1-13-28(37(8,9)52-25(5)45)18-36(51-24(4)44)40(12,53-26(6)46)35-15-17-41(54-27(7)47)30-19-32(48)31-20-33(49-22(2)42)34(50-23(3)43)21-38(31,10)29(30)14-16-39(35,41)11/h19,28-29,31,33-36H,13-18,20-21H2,1-12H3

> <INCHI_KEY>
HUVOIPUVNSWAFH-UHFFFAOYSA-N

> <FORMULA>
C41H60O13

> <MOLECULAR_WEIGHT>
760.918

> <EXACT_MASS>
760.403391992

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.42650620375129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-bis(acetyloxy)-5-ethyl-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-3-yl acetate

> <JCHEM_LOGP>
4.066156158000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.924265046180977

> <JCHEM_PKA_STRONGEST_BASIC>
-5.90966940851527

> <JCHEM_POLAR_SURFACE_AREA>
174.86999999999998

> <JCHEM_REFRACTIVITY>
192.85740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis(acetyloxy)-5-ethyl-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.081  -2.082   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.135  -3.027   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.561  -2.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.777  -3.392   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.566  -4.918   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.140  -5.498   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.924  -4.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.198  -3.195   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.502  -5.133   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.837  -7.079   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.472  -9.721   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.943  -8.716   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.048  -0.686   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.569  -1.115   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.417   0.809   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.893  -0.445   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.402  -1.351   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.793  -7.416   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.785  -8.593   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.277  -7.687   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.772  -0.921   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.246  -0.711   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.297  -1.132   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.983   0.604   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.409   1.184   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.620   2.710   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.625   0.239   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12   16                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   46                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24   46                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   28   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   24   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   16   19   47                                             
CONECT   47   46                                                            
CONECT   48    3   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Value	Source
2,6-Bis(acetyloxy)-5-ethyl-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl]heptan-3-yl acetic acid	Generator

Chemical Formula

C₄₁H₆₀O₁₃

Average Mass

760.9180 Da

Monoisotopic Mass

760.40339 Da

IUPAC Name

2,6-bis(acetyloxy)-5-ethyl-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-3-yl acetate

Traditional Name

2,6-bis(acetyloxy)-5-ethyl-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CCC(CC(OC(C)=O)C(C)(OC(C)=O)C1CCC2(OC(C)=O)C3=CC(=O)C4CC(OC(C)=O)C(CC4(C)C3CCC12C)OC(C)=O)C(C)(C)OC(C)=O

InChI Identifier

InChI=1S/C41H60O13/c1-13-28(37(8,9)52-25(5)45)18-36(51-24(4)44)40(12,53-26(6)46)35-15-17-41(54-27(7)47)30-19-32(48)31-20-33(49-22(2)42)34(50-23(3)43)21-38(31,10)29(30)14-16-39(35,41)11/h19,28-29,31,33-36H,13-18,20-21H2,1-12H3

InChI Key

HUVOIPUVNSWAFH-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
Tinospora cordifolia	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
Ecdysteroid
Bile acid, alcohol, or derivatives
Steroid ester
Hexacarboxylic acid or derivatives
Oxosteroid
6-oxosteroid
Steroid
Delta-7-steroid
Cyclohexenone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.07	ChemAxon
pKa (Strongest Acidic)	17.92	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	174.87 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	192.86 m³·mol⁻¹	ChemAxon
Polarizability	81.43 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

162885806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate (NP0326400)

MOL for NP0326400 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate)

3D MOL for NP0326400 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate)

3D SDF for NP0326400 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate)

3D-SDF for NP0326400 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate)

PDB for NP0326400 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate)

3D PDB for NP0326400 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate)

SMILES for NP0326400 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate)

INCHI for NP0326400 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate)

Structure for NP0326400 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate)

3D Structure for NP0326400 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-5-ethyl-6-methylheptan-3-yl acetate)