NP-MRD: Showing NP-Card for 19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate (NP0299394)

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Record Information

Version

2.0

Created at

2022-09-10 11:12:00 UTC

Updated at

2022-09-10 11:12:00 UTC

NP-MRD ID

NP0299394

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate

Description

19,22,24-Tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-21-yl 2-(acetyloxy)-2-methylpropanoate belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. 19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate is found in Catha edulis. 19,22,24-Tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-21-yl 2-(acetyloxy)-2-methylpropanoate is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504322D          

 57 61  0  0  0  0            999 V2000
    8.9553    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1140    1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    1.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4036    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2258    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796    0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -0.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -2.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9593    1.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    2.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    2.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6974    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    3.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    3.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    4.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    5.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    3.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    2.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7374    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    4.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    1.7710    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
 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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 30 41  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
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  2 53  1  0  0  0  0
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 51 55  1  0  0  0  0
 18 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
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    1.1521    0.6863   -6.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0783   -0.8700   -1.8052 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9131    1.0278   -1.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1473    1.5443   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    1.5710    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4763    1.0338    3.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    1.5126    2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8416    0.2370    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284    0.3250    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    0.2404   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
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 57106  1  0
M  END


  Mrv1533004161504322D          

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 18 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299394

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H49NO18/c1-16-17(2)31(46)54-28-25(45)29(53-20(5)43)37(14-40)30(55-33(48)34(7,8)56-21(6)44)26(51-18(3)41)23-27(52-19(4)42)38(37,36(28,10)49)57-35(23,9)15-50-32(47)22-12-11-13-39-24(16)22/h11-13,16-17,23,25-30,40,45,49H,14-15H2,1-10H3

> <INCHI_KEY>
VIWDKWVPCGPPLP-UHFFFAOYSA-N

> <FORMULA>
C38H49NO18

> <MOLECULAR_WEIGHT>
807.799

> <EXACT_MASS>
807.294963742

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
78.46501587425067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-0.49982223300000184

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.306835978492803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.559989811871052

> <JCHEM_PKA_STRONGEST_BASIC>
2.6118354070583845

> <JCHEM_POLAR_SURFACE_AREA>
266.90999999999997

> <JCHEM_REFRACTIVITY>
184.55450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      16.717   6.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.938   5.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.863   4.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.184   5.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.013   2.711   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      18.548   2.832   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.420   1.562   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.757   0.173   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.221   0.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.350   1.321   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.082   0.351   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.625  -1.196   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      13.635  -0.263   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.120  -0.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.531  -0.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.507  -2.155   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.242   0.960   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.160   2.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.427   0.987   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.063   1.292   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.570  -0.477   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.055  -2.044   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.958  -0.118   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.883  -0.222   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.432   0.551   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.416  -1.088   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.043  -2.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.663  -4.267   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.719  -3.714   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.352   2.167   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.524   2.197   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.780   1.922   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.934   0.552   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.218   2.616   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.477   4.218   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.061   1.462   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.760   3.319   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.645   4.854   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.742   5.523   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.918   5.722   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.769   3.005   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.548   4.250   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.143   5.808   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.910   4.583   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.262   6.291   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.643   7.951   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.051   9.504   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.794   9.145   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.298   5.297   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.010   6.704   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.646   4.506   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.997   5.355   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.443   5.975   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.495   7.644   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.522   2.958   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.690   2.927   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.084   3.306   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
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   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   41   55                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   15   25                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   30   18   42   44                                             
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52    2   54                                                  
CONECT   54   53                                                            
CONECT   55   51   18   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
19,22,24-Tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-21-yl 2-(acetyloxy)-2-methylpropanoic acid	Generator
2-Acetoxy-2-methylpropionate 10,13,22-triacetoxy-12-(hydroxymethyl)-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-14,20-dihydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridine-21-yl ester	Generator

Chemical Formula

C₃₈H₄₉NO₁₈

Average Mass

807.7990 Da

Monoisotopic Mass

807.29496 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H49NO18/c1-16-17(2)31(46)54-28-25(45)29(53-20(5)43)37(14-40)30(55-33(48)34(7,8)56-21(6)44)26(51-18(3)41)23-27(52-19(4)42)38(37,36(28,10)49)57-35(23,9)15-50-32(47)22-12-11-13-39-24(16)22/h11-13,16-17,23,25-30,40,45,49H,14-15H2,1-10H3

InChI Key

VIWDKWVPCGPPLP-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
Catha edulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Evoninate alkaloid
Terpene lactone
Agarofuran
Sesquiterpenoid
Pyridine carboxylic acid
Oxepane
Monosaccharide
Pyridine
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
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	1.62	ALOGPS
logP	-0.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	266.91 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	184.55 m³·mol⁻¹	ChemAxon
Polarizability	78.47 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

101258261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate (NP0299394)

MOL for NP0299394 (19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate)

3D MOL for NP0299394 (19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate)

3D SDF for NP0299394 (19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate)

3D-SDF for NP0299394 (19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate)

PDB for NP0299394 (19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate)

3D PDB for NP0299394 (19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate)

SMILES for NP0299394 (19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate)

INCHI for NP0299394 (19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate)

Structure for NP0299394 (19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate)

3D Structure for NP0299394 (19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl 2-(acetyloxy)-2-methylpropanoate)