NP-MRD: Showing NP-Card for [(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate (NP0215258)

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Record Information

Version

2.0

Created at

2022-09-05 14:48:58 UTC

Updated at

2022-09-05 14:48:58 UTC

NP-MRD ID

NP0215258

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216482D          

 58 63  0  0  1  0            999 V2000
   -2.8325    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -0.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4812    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4988   -0.2222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3483   -0.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.8985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4228   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    0.4780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4091   -2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9346   -4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -5.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4164   -2.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
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 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
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 35 56  1  0  0  0  0
 14 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
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 57 98  1  0
 57 99  1  0
 57100  1  0
 58101  1  0
M  END


  Mrv1652309052216482D          

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    3.6120   -3.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5718   -2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -2.3681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0660   -2.4882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0061   -3.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -5.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4164   -2.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.0673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9737   -1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -2.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -3.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -1.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.5805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9630   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -1.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
  5 46  1  0  0  0  0
 14 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 51 55  1  0  0  0  0
 35 56  1  0  0  0  0
 14 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0215258

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(=O)C4=CC=CO4)[C@H](OC(C)=O)C(=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)C3=CC=CN=C13)[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H43NO18/c1-17-18(2)33(46)57-31-28(53-19(3)41)32(56-22(6)44)38(16-52-35(48)24-12-10-14-50-24)30(55-21(5)43)27(45)25-29(54-20(4)42)39(38,37(31,8)49)58-36(25,7)15-51-34(47)23-11-9-13-40-26(17)23/h9-14,17-18,25,28-32,49H,15-16H2,1-8H3/t17?,18?,25-,28+,29?,30-,31+,32+,36+,37+,38-,39+/m1/s1

> <INCHI_KEY>
IDYGBVODWOLEIF-AYNMNGDRSA-N

> <FORMULA>
C39H43NO18

> <MOLECULAR_WEIGHT>
813.762

> <EXACT_MASS>
813.248013549

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.69057786617432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate

> <JCHEM_LOGP>
1.0288477489999952

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.789910405374691

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.64801333591176

> <JCHEM_PKA_STRONGEST_BASIC>
2.611832267862683

> <JCHEM_POLAR_SURFACE_AREA>
256.65999999999997

> <JCHEM_REFRACTIVITY>
186.06359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.287   2.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.731   0.990   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.313   0.587   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.323  -0.332   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.453  -0.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.898   0.693   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.738   2.351   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.683   0.964   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.931  -0.415   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.650  -0.296   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.083   0.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.678   0.818   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.608   2.404   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.276  -1.677   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.656  -0.718   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.294   0.892   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.609   2.409   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.100   2.265   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.671   2.252   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.899   1.270   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.616   2.735   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.768  -0.035   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.931   0.974   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.387   0.472   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.680  -1.040   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       8.517  -2.050   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.061  -1.547   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.739  -3.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.014  -4.122   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.828  -4.384   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.742  -5.733   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.497  -5.216   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.941  -6.775   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.934  -5.377   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.671  -4.421   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.123  -4.645   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.011  -6.486   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.383  -8.348   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.745  -9.193   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.210  -9.853   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.871  -3.459   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.644  -4.029   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.700  -5.925   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.410  -6.590   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.254  -6.763   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.350  -1.992   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.818  -3.051   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.236  -4.799   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.682  -5.690   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.512  -7.427   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.632  -4.517   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.170  -4.597   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.721  -3.159   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.525  -2.190   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.233  -3.029   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.187  -2.950   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.664  -3.160   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.649  -2.329   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   46   56                                             
CONECT   15   14   16                                                       
CONECT   16   15    8   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   56                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41    5   14   47                                             
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   51                                                       
CONECT   56   35   14   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

C₃₉H₄₃NO₁₈

Average Mass

813.7620 Da

Monoisotopic Mass

813.24801 Da

IUPAC Name

[(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(=O)C4=CC=CO4)[C@H](OC(C)=O)C(=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)C3=CC=CN=C13)[C@@]2(C)O

InChI Identifier

InChI=1S/C39H43NO18/c1-17-18(2)33(46)57-31-28(53-19(3)41)32(56-22(6)44)38(16-52-35(48)24-12-10-14-50-24)30(55-21(5)43)27(45)25-29(54-20(4)42)39(38,37(31,8)49)58-36(25,7)15-51-34(47)23-11-9-13-40-26(17)23/h9-14,17-18,25,28-32,49H,15-16H2,1-8H3/t17?,18?,25-,28+,29?,30-,31+,32+,36+,37+,38-,39+/m1/s1

InChI Key

IDYGBVODWOLEIF-AYNMNGDRSA-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
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	1.03	ChemAxon
pKa (Strongest Acidic)	10.65	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	256.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	186.06 m³·mol⁻¹	ChemAxon
Polarizability	78.69 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate (NP0215258)

MOL for NP0215258 ([(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

3D MOL for NP0215258 ([(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

3D SDF for NP0215258 ([(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

3D-SDF for NP0215258 ([(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

PDB for NP0215258 ([(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

3D PDB for NP0215258 ([(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

SMILES for NP0215258 ([(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

INCHI for NP0215258 ([(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

Structure for NP0215258 ([(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

3D Structure for NP0215258 ([(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetrakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)