NP-MRD: Showing NP-Card for 4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0281129)

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Record Information

Version

2.0

Created at

2022-09-09 07:17:16 UTC

Updated at

2022-09-09 07:17:16 UTC

NP-MRD ID

NP0281129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

Description

4-(Acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209172D          

 59 66  0  0  0  0            999 V2000
   -4.2271    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -3.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8077   -4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -5.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5392   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.8125    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 40 51  1  0  0  0  0
 15 51  1  0  0  0  0
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 12 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 10 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
M  END

     RDKit          3D

129136  0  0  0  0  0  0  0  0999 V2000
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    5.6161   -3.0376   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879   -1.6549   -0.1067 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2460   -0.9021   -1.2959 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8598   -0.8000   -1.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.5133   -1.2651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8039    0.7923   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    0.2078   -2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.1720   -1.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5715    0.0501   -1.2697 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4060   -0.7005   -0.2991 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.6538   -0.9950   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0281129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)COC(OC2CCC34CC33CCC5(C)C(C(O)CC5(C)C3CC(OC3OCC(O)C(O)C3O)C4C2(C)C)C2(C)CC(CO2)C(C)(C)O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O15/c1-21(45)56-32-26(49)19-54-37(33(32)57-22(2)46)59-29-10-11-44-20-43(44)13-12-40(7)34(42(9)15-23(17-55-42)39(5,6)52)24(47)16-41(40,8)28(43)14-27(35(44)38(29,3)4)58-36-31(51)30(50)25(48)18-53-36/h23-37,47-52H,10-20H2,1-9H3

> <INCHI_KEY>
QSIQUUZXZDVYRV-UHFFFAOYSA-N

> <FORMULA>
C44H70O15

> <MOLECULAR_WEIGHT>
839.029

> <EXACT_MASS>
838.471471554

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.84089232523093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_LOGP>
0.8012286110000018

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.073266545021944

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207787521353417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8026519319226795

> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997

> <JCHEM_REFRACTIVITY>
207.2596000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.891   0.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.375   0.908   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.851   2.356   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.382  -0.270   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.866   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.343   1.450   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.335   2.627   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.834   0.544   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.326  -0.357   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.908   1.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.277   3.018   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.284   4.195   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.291   5.373   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.461   5.188   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.107   3.203   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.813   3.129   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.393   1.703   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.122  -6.520   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.638  -6.249   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.631  -7.427   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.108  -8.875   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.101 -10.052   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.592  -9.146   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.069 -10.594   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.599  -7.969   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.083  -8.240   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.873  -1.176   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.396  -2.624   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.404  -3.802   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.927  -5.250   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   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   55                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   51                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18   38                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   36                                             
CONECT   21   20                                                            
CONECT   22   20   23   33                                                  
CONECT   23   22   24   25   32                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   26   32                                                       
CONECT   32   31   23                                                       
CONECT   33   22   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   20   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   17   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42   50                                                  
CONECT   50   49                                                            
CONECT   51   40   15   52                                                  
CONECT   52   51   12   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   10    5   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

View in JSmol

Synonyms

Value	Source
4-(Acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}oxy)oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₄H₇₀O₁₅

Average Mass

839.0290 Da

Monoisotopic Mass

838.47147 Da

IUPAC Name

4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

Traditional Name

4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)COC(OC2CCC34CC33CCC5(C)C(C(O)CC5(C)C3CC(OC3OCC(O)C(O)C3O)C4C2(C)C)C2(C)CC(CO2)C(C)(C)O)C1OC(C)=O

InChI Identifier

InChI=1S/C44H70O15/c1-21(45)56-32-26(49)19-54-37(33(32)57-22(2)46)59-29-10-11-44-20-43(44)13-12-40(7)34(42(9)15-23(17-55-42)39(5,6)52)24(47)16-41(40,8)28(43)14-27(35(44)38(29,3)4)58-36-31(51)30(50)25(48)18-53-36/h23-37,47-52H,10-20H2,1-9H3

InChI Key

QSIQUUZXZDVYRV-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

Not Available

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

Cycloartane-skeleton
Triterpenoid
24-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Dialkyl ether
Ether
Acetal
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	0.8	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	207.26 m³·mol⁻¹	ChemAxon
Polarizability	90.84 Å³	ChemAxon
Number of Rings	8	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

162948423

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0281129)

MOL for NP0281129 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D MOL for NP0281129 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D SDF for NP0281129 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D-SDF for NP0281129 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

PDB for NP0281129 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D PDB for NP0281129 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

SMILES for NP0281129 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

INCHI for NP0281129 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

Structure for NP0281129 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D Structure for NP0281129 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)