NP-MRD: Showing NP-Card for 22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0143956)

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Record Information

Version

2.0

Created at

2022-09-01 22:49:23 UTC

Updated at

2022-09-01 22:49:23 UTC

NP-MRD ID

NP0143956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate

Description

AC1NFQW2 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. AC1NFQW2 is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151514282D          

 58 63  0  0  0  0            999 V2000
    9.0351    3.6677    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
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    9.7655    2.7431    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
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    6.4926   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
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    1.6161    4.3734   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.0973   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.5824   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -1.2416   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.0677    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
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  4  2  1  0
  2  1  1  0
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 54 49  1  0
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 49 48  1  0
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 19 69  1  0
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  7 64  1  6
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  1 59  1  0
  1 60  1  0
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 54 99  1  6
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 46 91  1  0
 46 92  1  0
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 40 87  1  0
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 38 85  1  0
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 33 84  1  0
 32 83  1  0
 31 82  1  0
 57101  1  0
 57102  1  0
 57103  1  0
 58104  1  0
M  END


  Mrv1533004151514282D          

 58 63  0  0  0  0            999 V2000
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    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
    9.7655    2.7431    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
    8.3868   -0.6280    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
    5.6364   -1.1467    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
    4.3110    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -1.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    0.0002    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
    3.3320   -0.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -2.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    2.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    2.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    3.6551    0.0000 C   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
    4.3727    3.1790    0.0000 O   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
    5.2950    3.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    4.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    4.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    5.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    5.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    6.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    7.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    7.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    5.2683    0.0000 C   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
    7.9221    4.0349    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
    6.9875    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.0365    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
 30 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
 40 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
 18 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)OC2C(OC(=O)C3=CN(C)C(=O)C=C3)C(O)C3(COC(C)=O)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/C39H46N2O17/c1-17-18(2)33(48)57-32-28(56-34(49)22-11-12-24(45)41(8)14-22)30(47)38(16-52-19(3)42)29(46)27(54-20(4)43)25-31(55-21(5)44)39(38,37(32,7)51)58-36(25,6)15-53-35(50)23-10-9-13-40-26(17)23/h9-14,17-18,25,27-32,46-47,51H,15-16H2,1-8H3

> <INCHI_KEY>
LTLNQRCODBLXNO-UHFFFAOYSA-N

> <FORMULA>
C39H46N2O17

> <MOLECULAR_WEIGHT>
814.794

> <EXACT_MASS>
814.279648029

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
79.3010779477043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
-0.9929588403333346

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.245200064807364

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585589135958305

> <JCHEM_PKA_STRONGEST_BASIC>
2.61183585725897

> <JCHEM_POLAR_SURFACE_AREA>
260.91999999999996

> <JCHEM_REFRACTIVITY>
190.7911000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      16.866   6.846   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      18.229   5.121   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      15.655  -1.172   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      10.521  -2.140   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       8.047   1.298   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.486  -0.459   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.012  -2.007   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.875   0.000   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       6.220  -0.971   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.724  -2.622   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.203  -4.180   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.290  -3.396   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       5.691   2.132   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.769   3.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.258   4.221   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.866   5.309   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.188   5.545   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.821   4.736   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.216   6.823   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.910   4.583   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.162   5.934   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.298   5.297   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.884   6.895   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.076   8.311   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.646   9.046   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.932   9.646   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.005  10.876   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       9.607  12.294   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       8.680  13.524   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.135  12.482   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.737  13.899   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.062  11.252   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.461   9.834   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.646   4.506   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.997   5.355   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.443   5.975   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.788   7.532   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.522   2.958   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.043   3.425   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.754   1.935   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   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   32   56                                             
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   32                                                  
CONECT   31   30                                                            
CONECT   32   30   18   33   38                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   44                                                       
CONECT   52   40   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53    2   55                                                  
CONECT   55   54                                                            
CONECT   56   52   18   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₆N₂O₁₇

Average Mass

814.7940 Da

Monoisotopic Mass

814.27965 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)OC2C(OC(=O)C3=CN(C)C(=O)C=C3)C(O)C3(COC(C)=O)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/C39H46N2O17/c1-17-18(2)33(48)57-32-28(56-34(49)22-11-12-24(45)41(8)14-22)30(47)38(16-52-19(3)42)29(46)27(54-20(4)43)25-31(55-21(5)44)39(38,37(32,7)51)58-36(25,6)15-53-35(50)23-10-9-13-40-26(17)23/h9-14,17-18,25,27-32,46-47,51H,15-16H2,1-8H3

InChI Key

LTLNQRCODBLXNO-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 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
Hexacarboxylic acid or derivatives
Terpene lactone
Agarofuran
Sesquiterpenoid
Dihydropyridinecarboxylic acid derivative
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Oxepane
Dihydropyridine
Pyridinone
Monosaccharide
Hydropyridine
Pyridine
Cyclic alcohol
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Lactam
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen 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	1.51	ALOGPS
logP	-0.99	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	260.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	190.79 m³·mol⁻¹	ChemAxon
Polarizability	79.3 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

4687873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0143956)

MOL for NP0143956 (22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D MOL for NP0143956 (22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D SDF for NP0143956 (22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D-SDF for NP0143956 (22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

PDB for NP0143956 (22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D PDB for NP0143956 (22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

SMILES for NP0143956 (22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

INCHI for NP0143956 (22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

Structure for NP0143956 (22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D Structure for NP0143956 (22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-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-18-yl 1-methyl-6-oxopyridine-3-carboxylate)