NP-MRD: Showing NP-Card for [19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate (NP0231894)

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Record Information

Version

2.0

Created at

2022-09-06 12:56:14 UTC

Updated at

2022-09-06 12:56:14 UTC

NP-MRD ID

NP0231894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate

Description

[19,20,22,23,25-Pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]Hexacosa-8(13),9,11-trien-21-yl]methyl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. [19,20,22,23,25-Pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]Hexacosa-8(13),9,11-trien-21-yl]methyl acetate is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515582D          

 58 62  0  0  0  0            999 V2000
    4.9459    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334    1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.5962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556    0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -0.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    1.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -0.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -2.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -2.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    2.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    2.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    2.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774    1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    3.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    4.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    5.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    5.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    3.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    3.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    3.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    4.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    2.4133    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 16 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 16 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  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  2  0  0  0  0
 52 56  1  0  0  0  0
 19 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
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   -2.1639    0.4862    3.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    0.8408    4.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4031   -2.1763    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -2.9294    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5016   -1.9040   -1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5313   -2.1820   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58107  1  0
M  END


  Mrv1533004171515582D          

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M  END
> <DATABASE_ID>
NP0231894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(C)=O)C3(OC4(C)CCOC(=O)C3=CC=CN=C13)C2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H49NO18/c1-17-18(2)34(47)57-31-29(53-21(5)43)33(56-24(8)46)38(16-51-19(3)41)32(55-23(7)45)28(52-20(4)42)26-30(54-22(6)44)39(38,37(31,10)49)58-36(26,9)13-15-50-35(48)25-12-11-14-40-27(17)25/h11-12,14,17-18,26,28-33,49H,13,15-16H2,1-10H3

> <INCHI_KEY>
PZQGGMVNIWFXMH-UHFFFAOYSA-N

> <FORMULA>
C39H49NO18

> <MOLECULAR_WEIGHT>
819.81

> <EXACT_MASS>
819.294963742

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
80.2794169432165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
-0.18301916600000137

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735439618236477

> <JCHEM_PKA_STRONGEST_BASIC>
2.6129589859750153

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994

> <JCHEM_REFRACTIVITY>
187.66200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.232   6.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.581   5.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.422   4.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.968   5.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.649   2.704   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.164   2.980   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.161   1.805   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.642   0.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.127   0.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.130   1.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.171  -0.188   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.706  -1.309   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.885  -1.211   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.239  -1.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.601  -1.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.613   0.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.074   0.401   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.301   2.018   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.733   3.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.936   1.866   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.165   2.122   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.692   0.745   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.654  -0.820   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.245  -0.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.088   0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.616   0.330   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.170  -1.839   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.856  -3.730   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.760  -5.113   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.755  -4.956   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.382   1.650   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.097   1.735   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.169   0.126   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.832   0.746   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.744  -1.635   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.403   2.895   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.889   2.896   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.702   4.549   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.434   5.542   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.737   4.396   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.552   7.371   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.536   3.835   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.888   3.057   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.229   2.017   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.038   2.021   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.143   0.786   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.024   5.245   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.442   7.344   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.847   9.034   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.544   9.989   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.406  10.583   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.542   5.716   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.676   6.867   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.297   6.686   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.406   8.505   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.446   4.585   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.518   5.954   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.797   4.505   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   25                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   36   56                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   16   26                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   19   37   42                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53    2   55                                                  
CONECT   55   54                                                            
CONECT   56   52   19   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

View in JSmol

Synonyms

Value	Source
[19,20,22,23,25-Pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-8(13),9,11-trien-21-yl]methyl acetic acid	Generator
[19,20,22,23,25-Pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8(13),9,11-trien-21-yl]methyl acetic acid	Generator

Chemical Formula

C₃₉H₄₉NO₁₈

Average Mass

819.8100 Da

Monoisotopic Mass

819.29496 Da

IUPAC Name

[19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate

Traditional Name

[19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(C)=O)C3(OC4(C)CCOC(=O)C3=CC=CN=C13)C2(C)O

InChI Identifier

InChI=1S/C39H49NO18/c1-17-18(2)34(47)57-31-29(53-21(5)43)33(56-24(8)46)38(16-51-19(3)41)32(55-23(7)45)28(52-20(4)42)26-30(54-22(6)44)39(38,37(31,10)49)58-36(26,9)13-15-50-35(48)25-12-11-14-40-27(17)25/h11-12,14,17-18,26,28-33,49H,13,15-16H2,1-10H3

InChI Key

PZQGGMVNIWFXMH-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 terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Agarofuran
Sesquiterpenoid
Pyridine carboxylic acid
Oxepane
Monosaccharide
Pyridine
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.21	ALOGPS
logP	-0.18	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	252.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	187.66 m³·mol⁻¹	ChemAxon
Polarizability	80.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate (NP0231894)

MOL for NP0231894 ([19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate)

3D MOL for NP0231894 ([19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate)

3D SDF for NP0231894 ([19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate)

3D-SDF for NP0231894 ([19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate)

PDB for NP0231894 ([19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate)

3D PDB for NP0231894 ([19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate)

SMILES for NP0231894 ([19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate)

INCHI for NP0231894 ([19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate)

Structure for NP0231894 ([19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate)

3D Structure for NP0231894 ([19,20,22,23,25-pentakis(acetyloxy)-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁸,¹³]hexacosa-8,10,12-trien-21-yl]methyl acetate)