NP-MRD: Showing NP-Card for 19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0206827)

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Record Information

Version

2.0

Created at

2022-09-05 03:13:24 UTC

Updated at

2022-09-05 03:13:24 UTC

NP-MRD ID

NP0206827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate

Description

19,21,22,24-Tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate is found in Semialarium mexicanum. 19,21,22,24-Tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522372D          

 67 72  0  0  0  0            999 V2000
   -0.2005    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    0.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    0.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    0.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    0.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239    3.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    4.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6832   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3356    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931   -2.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244   -2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521   -3.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -3.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -4.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -2.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -2.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -3.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6501   -3.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0835   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -2.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -1.0272    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
  5  7  1  0  0  0  0
  7  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  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 19 26  1  0  0  0  0
 15 27  1  0  0  0  0
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  9 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  2  0  0  0  0
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 49 54  1  0  0  0  0
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 57 59  1  0  0  0  0
 55 60  1  0  0  0  0
  9 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 62 64  1  0  0  0  0
 48 65  1  0  0  0  0
 27 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
   -6.1026    3.3769    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    2.2683   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6462    0.9539   -0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3896    0.4174    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867    1.0338    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    2.0864    0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923   -0.0470    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -0.4223    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.7170    0.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5689   -1.8632   -0.6265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9680   -1.9056   -0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.9398   -2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171522372D          

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M  END
> <DATABASE_ID>
NP0206827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C11OC3(C)COC(=O)C3=CN=CC=C3C(C)C(C)C(=O)OC(C(OC(=O)C3=CN(C)C(=O)C=C3)C2OC(C)=O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C46H56N2O19/c1-12-21(2)39(54)60-20-45-37(63-26(7)51)33(61-24(5)49)32-35(62-25(6)50)46(45)44(10,58)36(34(38(45)64-27(8)52)65-41(56)28-13-14-31(53)48(11)18-28)66-40(55)23(4)22(3)29-15-16-47-17-30(29)42(57)59-19-43(32,9)67-46/h13-18,21-23,32-38,58H,12,19-20H2,1-11H3

> <INCHI_KEY>
MECDTIYWPHEDGE-UHFFFAOYSA-N

> <FORMULA>
C46H56N2O19

> <MOLECULAR_WEIGHT>
940.949

> <EXACT_MASS>
940.347727591

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
92.726217445001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.4474996270000011

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735258605186491

> <JCHEM_PKA_STRONGEST_BASIC>
3.1791106602208115

> <JCHEM_POLAR_SURFACE_AREA>
273.05999999999995

> <JCHEM_REFRACTIVITY>
223.29440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate

> <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      -0.374   5.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.270   4.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.025   3.276   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.685   4.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.455   1.395   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.084   0.488   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.909   0.255   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.023  -1.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.306  -2.682   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.447  -1.103   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.388   0.215   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.385   1.751   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.995   2.502   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.395   2.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.835  -0.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.706   1.109   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.364   2.671   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.734   3.555   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.436   3.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.334   5.236   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       7.698   6.638   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.595   7.890   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.165   6.789   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.530   8.192   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.268   5.538   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.904   4.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.183  -1.181   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.534  -0.331   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.980   0.289   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.837   1.652   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.475  -0.162   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.693   0.917   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.400  -1.418   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.878  -0.768   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.550  -2.975   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.085  -2.855   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.957  -4.124   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      15.294  -5.514   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      13.759  -5.634   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.887  -4.365   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.619  -5.335   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.044  -6.894   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.172  -5.949   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.657  -6.407   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.068  -6.183   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.666  -7.730   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.779  -4.726   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.697  -3.523   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.964  -4.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.586  -4.122   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.959  -4.736   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.977  -5.892   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.357  -4.688   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.420  -5.908   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.969  -5.135   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.080  -6.695   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.350  -8.375   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.614  -9.962   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.230  -9.608   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.889  -3.519   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.943  -3.449   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       0.182  -4.265   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.250  -5.019   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.414  -3.778   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.059  -2.729   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.603  -3.250   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       9.479  -1.917   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   48   60                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19                                                       
CONECT   27   15   28   65                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   54                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47    9   49   65                                             
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   45   55                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55    9   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   48   27   66   67                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

View in JSmol

Synonyms

Value	Source
19,21,22,24-Tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator
19,21,22,24-Tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₆H₅₆N₂O₁₉

Average Mass

940.9490 Da

Monoisotopic Mass

940.34773 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C11OC3(C)COC(=O)C3=CN=CC=C3C(C)C(C)C(=O)OC(C(OC(=O)C3=CN(C)C(=O)C=C3)C2OC(C)=O)C1(C)O

InChI Identifier

InChI=1S/C46H56N2O19/c1-12-21(2)39(54)60-20-45-37(63-26(7)51)33(61-24(5)49)32-35(62-25(6)50)46(45)44(10,58)36(34(38(45)64-27(8)52)65-41(56)28-13-14-31(53)48(11)18-28)66-40(55)23(4)22(3)29-15-16-47-17-30(29)42(57)59-19-43(32,9)67-46/h13-18,21-23,32-38,58H,12,19-20H2,1-11H3

InChI Key

MECDTIYWPHEDGE-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
Semialarium mexicanum	LOTUS Database	35616633

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
Dihydropyridinecarboxylic acid derivative
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dihydropyridine
Fatty acid ester
Oxepane
Pyridinone
Fatty acyl
Pyridine
Hydropyridine
Monosaccharide
Vinylogous amide
Tetrahydrofuran
Tertiary alcohol
Heteroaromatic compound
Cyclic alcohol
Carboxylic acid ester
Lactam
Lactone
Azacycle
Ether
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen 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	2.57	ALOGPS
logP	1.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	273.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	223.29 m³·mol⁻¹	ChemAxon
Polarizability	92.73 Å³	ChemAxon
Number of Rings	6	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 19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0206827)

MOL for NP0206827 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D MOL for NP0206827 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D SDF for NP0206827 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D-SDF for NP0206827 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

PDB for NP0206827 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D PDB for NP0206827 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

SMILES for NP0206827 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

INCHI for NP0206827 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

Structure for NP0206827 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D Structure for NP0206827 (19,21,22,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-20-{[(2-methylbutanoyl)oxy]methyl}-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)