NP-MRD: Showing NP-Card for majusimine C (NP0034097)

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Record Information

Version

2.0

Created at

2021-06-20 17:55:31 UTC

Updated at

2021-06-30 00:04:15 UTC

NP-MRD ID

NP0034097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

majusimine C

Provided By

JEOL Database JEOL Logo

Description

majusimine C is found in Delphinium majus. majusimine C was first documented in 2009 (Chen, F. -Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119553D          

 98105  0  0  0  0            999 V2000
    3.3948   -4.4341   -2.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -3.7571   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -4.4159   -0.9727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8641   -5.2190   -1.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -3.3376   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3188   -2.3347   -1.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2772   -1.6765   -2.0586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8315   -1.9496   -3.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -1.1987   -3.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.2943   -3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8097   -0.2637   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    1.2070   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -1.0894   -1.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.3074    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5158    0.1757    1.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6258    0.0117    2.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    1.0413    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.7134    3.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    2.0792    1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.1455    1.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7448   -2.6301   -8.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -0.6102   -7.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3551   -1.8120   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -2.5448   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    1.7722   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.4611    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8765    0.6223    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    1.5497    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  6  0  0  0
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M  END

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202119553D          

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 27 28  1  0  0  0  0
 30 25  1  0  0  0  0
 11 12  2  0  0  0  0
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 40 45  1  0  0  0  0
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 17  7  1  0  0  0  0
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 45 49  1  0  0  0  0
 15 16  2  0  0  0  0
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 40 83  1  6  0  0  0
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  1 56  1  0  0  0  0
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 15 65  1  0  0  0  0
 16 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=C([H])[H])[C@@]2([H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]3([H])[C@@]4([H])N(C([H])([H])[H])[C@]5([H])[C@@]6([H])[C@]4([C@]([H])([C@]2([H])OC(=O)C([H])([H])[H])[C@]13[C@]5([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]6(C([H])=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H43NO13/c1-18-24-27(54-37(49)22-13-9-7-10-14-22)25-32-41-30(26(42(32)6)34(48)40(25,33(18)47)31(41)28(24)51-19(2)44)39(5,17-43)35(52-20(3)45)29(36(41)53-21(4)46)55-38(50)23-15-11-8-12-16-23/h7-17,24-36,47-48H,1H2,2-6H3/t24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,39-,40-,41+/m0/s1

> <INCHI_KEY>
WZYFCAODPISKSR-CHMAJFASSA-N

> <FORMULA>
C41H43NO13

> <MOLECULAR_WEIGHT>
757.789

> <EXACT_MASS>
757.273440449

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
76.81573110423615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4S,5R,6R,7S,8S,9R,11R,12S,13S,14R,16S,17S,18S)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-13-yl benzoate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
1.3545897229999992

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.41482401114241

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.718253703466655

> <JCHEM_PKA_STRONGEST_BASIC>
9.351508606038442

> <JCHEM_POLAR_SURFACE_AREA>
192.27

> <JCHEM_REFRACTIVITY>
187.8195

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4S,5R,6R,7S,8S,9R,11R,12S,13S,14R,16S,17S,18S)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-13-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
    3.3948   -4.4341   -2.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -3.7571   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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 45 49  1  0
 15 16  2  0
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 50 53  1  0
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 40 83  1  6
 25 73  1  6
 50 92  1  1
 51 93  1  1
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  3 58  1  1
 17 67  1  6
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  1 56  1  0
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  4 59  1  0
 52 94  1  0
 46 87  1  0
 46 88  1  0
 46 89  1  0
  7 61  1  1
  6 60  1  6
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 36 79  1  0
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 21 69  1  0
 21 70  1  0
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 14 64  1  0
 15 65  1  0
 16 66  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.395  -4.434  -2.911  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.682  -3.757  -1.996  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.795  -4.416  -0.973  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.864  -5.219  -1.686  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.087  -3.338  -0.121  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.319  -2.335  -1.029  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.277  -1.677  -2.059  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.832  -1.950  -3.401  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.205  -1.199  -3.845  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.745  -0.294  -3.226  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.604  -1.622  -5.213  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.073  -2.765  -5.827  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.484  -3.124  -7.113  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.426  -2.347  -7.789  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.962  -1.212  -7.181  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.554  -0.850  -5.896  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.701  -2.246  -1.887  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.175  -1.916  -0.456  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.591  -0.550  -0.374  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.810  -0.264  -0.919  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.085   1.207  -0.870  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.588  -1.089  -1.374  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.053  -2.307   0.569  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.999  -1.237   1.091  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.516   0.176   1.389  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.626   0.012   2.305  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.514   1.041   2.373  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.605   0.713   3.345  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.443   2.079   1.734  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.462   1.145   1.976  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.118   1.851   0.843  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.504   3.135   1.032  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.416   3.763   2.076  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.059   3.699  -0.228  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.420   5.053  -0.244  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.944   5.630  -1.403  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.110   4.857  -2.552  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.755   3.509  -2.545  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.231   2.929  -1.387  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.686   0.475   2.757  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.088   1.402   3.807  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.309   1.994   3.699  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.485   3.008   4.787  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.158   1.717   2.865  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.301  -0.870   3.410  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.631  -0.652   4.628  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.580  -1.474   3.994  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.578  -2.413   4.789  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.340  -1.884   2.385  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.657  -2.839   1.698  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.130  -3.952   0.940  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.761  -4.889   0.332  0.00  0.00           O+0
HETATM   53  N   UNK     0      -1.266  -1.839   0.822  0.00  0.00           N+0
HETATM   54  C   UNK     0      -2.458  -2.250   0.100  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.159  -1.305   0.015  0.00  0.00           C+0
HETATM   56  H   UNK     0       3.344  -5.518  -2.964  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.027  -3.928  -3.633  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.392  -5.067  -0.324  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.095  -5.357  -1.094  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.507  -2.816  -1.560  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.325  -0.587  -1.930  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.655  -3.390  -5.314  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.072  -4.012  -7.586  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.745  -2.630  -8.789  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.698  -0.610  -7.707  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.980   0.035  -5.429  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.355  -1.812  -2.651  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.043  -2.545  -0.207  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.158   1.772  -0.999  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.558   1.461   0.081  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.752   1.474  -1.694  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.567  -2.767   1.424  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.877   0.622   0.457  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.308   1.550   3.396  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.181   0.554   4.339  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.144  -0.176   3.009  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.967   1.874   2.622  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.295   5.664   0.648  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.222   6.680  -1.408  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.518   5.306  -3.454  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.886   2.903  -3.438  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.970   1.874  -1.410  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.530   0.327   2.077  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.647   3.710   4.783  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.558   2.503   5.753  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.404   3.573   4.609  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.099  -0.172   5.458  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.010  -1.605   5.015  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.491  -0.022   4.398  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.537  -1.072   3.617  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.079  -2.481   2.936  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.384  -3.298   2.373  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.725  -4.520   1.666  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.430  -5.134   0.999  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.824  -1.427  -0.524  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.325  -3.126  -0.538  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.257  -2.482   0.812  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.421  -0.341  -0.427  0.00  0.00           H+0
CONECT    1    2   56   57                                                  
CONECT    2    3   17    1                                                  
CONECT    3    5    2    4   58                                             
CONECT    4    3   59                                                       
CONECT    5    6    3   51   23                                             
CONECT    6    5    7   55   60                                             
CONECT    7    6    8   17   61                                             
CONECT    8    9    7                                                       
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   62                                                  
CONECT   13   12   14   63                                                  
CONECT   14   13   15   64                                                  
CONECT   15   14   16   65                                                  
CONECT   16   15   11   66                                                  
CONECT   17    2   18    7   67                                             
CONECT   18   23   17   19   68                                             
CONECT   19   20   18                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   69   70   71                                             
CONECT   22   20                                                            
CONECT   23   18   24    5   72                                             
CONECT   24   25   49   23   55                                             
CONECT   25   24   30   26   73                                             
CONECT   26   27   25                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27   74   75   76                                             
CONECT   29   27                                                            
CONECT   30   40   31   25   77                                             
CONECT   31   32   30                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36   78                                                  
CONECT   36   35   37   79                                                  
CONECT   37   36   38   80                                                  
CONECT   38   37   39   81                                                  
CONECT   39   38   34   82                                                  
CONECT   40   30   41   45   83                                             
CONECT   41   42   40                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   84   85   86                                             
CONECT   44   42                                                            
CONECT   45   47   46   40   49                                             
CONECT   46   45   87   88   89                                             
CONECT   47   48   90   45                                                  
CONECT   48   47                                                            
CONECT   49   24   50   91   45                                             
CONECT   50   49   51   53   92                                             
CONECT   51   52   50    5   93                                             
CONECT   52   51   94                                                       
CONECT   53   55   54   50                                                  
CONECT   54   53   95   96   97                                             
CONECT   55   24    6   53   98                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   25                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   46                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   49                                                            
CONECT   92   50                                                            
CONECT   93   51                                                            
CONECT   94   52                                                            
CONECT   95   54                                                            
CONECT   96   54                                                            
CONECT   97   54                                                            
CONECT   98   55                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  210    0
END

RDKit          3D

98105  0  0  0  0  0  0  0  0999 V2000
    3.3948   -4.4341   -2.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -3.7571   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -4.4159   -0.9727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8641   -5.2190   -1.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -3.3376   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3188   -2.3347   -1.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2772   -1.6765   -2.0586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8315   -1.9496   -3.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -1.1987   -3.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.2943   -3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -1.6224   -5.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.7652   -5.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -3.1238   -7.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -2.3474   -7.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.2123   -7.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -0.8503   -5.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -2.2458   -1.8867 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1746   -1.9156   -0.4564 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5909   -0.5497   -0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -0.2637   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    1.2070   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -1.0894   -1.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.3074    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9988   -1.2368    1.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5158    0.1757    1.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6258    0.0117    2.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    1.0413    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.7134    3.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    2.0792    1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.1455    1.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1182    1.8507    0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    3.1350    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    3.7625    2.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    3.6989   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    5.0530   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    5.6296   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    4.8575   -2.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    3.5092   -2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    2.9288   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    0.4745    2.7574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0878    1.4022    3.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    1.9942    3.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    3.0081    4.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    1.7174    2.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -0.8697    3.4102 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6314   -0.6516    4.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -1.4735    3.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -2.4128    4.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -1.8839    2.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6574   -2.8394    1.6977 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1301   -3.9517    0.9400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7610   -4.8889    0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -1.8395    0.8216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -2.2497    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -1.3049    0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3440   -5.5182   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -3.9276   -3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -5.0673   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -5.3570   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -2.8164   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -0.5868   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -3.3900   -5.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -4.0119   -7.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -2.6301   -8.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -0.6102   -7.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.0353   -5.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -1.8120   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -2.5448   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    1.7722   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.4611    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    1.4742   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -2.7666    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.6223    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    1.5497    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    0.5541    4.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -0.1757    3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    1.8739    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    5.6644    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    6.6804   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    5.3061   -3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    2.9028   -3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.8739   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    0.3266    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    3.7098    4.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    2.5034    5.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    3.5733    4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -0.1717    5.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -1.6047    5.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -0.0222    4.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -1.0722    3.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -2.4806    2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -3.2978    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -4.5203    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -5.1337    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -1.4269   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -3.1260   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -2.4818    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -0.3414   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  6
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₃NO₁₃

Average Mass

757.7890 Da

Monoisotopic Mass

757.27344 Da

IUPAC Name

(1R,2S,3R,4S,5R,6R,7S,8S,9R,11R,12S,13S,14R,16S,17S,18S)-4,6,18-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-13-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=C([H])[H])[C@@]2([H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]3([H])[C@@]4([H])N(C([H])([H])[H])[C@]5([H])[C@@]6([H])[C@]4([C@]([H])([C@]2([H])OC(=O)C([H])([H])[H])[C@]13[C@]5([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]6(C([H])=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C41H43NO13/c1-18-24-27(54-37(49)22-13-9-7-10-14-22)25-32-41-30(26(42(32)6)34(48)40(25,33(18)47)31(41)28(24)51-19(2)44)39(5,17-43)35(52-20(3)45)29(36(41)53-21(4)46)55-38(50)23-15-11-8-12-16-23/h7-17,24-36,47-48H,1H2,2-6H3/t24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,39-,40-,41+/m0/s1

InChI Key

WZYFCAODPISKSR-CHMAJFASSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Delphinium majus	JEOL database	Chen, F. -Z., et al, J. Nat. Prod. 72, 18 (2009)

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	2.79	ALOGPS
logP	1.35	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	9.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	192.27 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	187.82 m³·mol⁻¹	ChemAxon
Polarizability	76.82 Å³	ChemAxon
Number of Rings	8	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

Chen, F. -Z., et al. (2009). Chen, F. -Z., et al, J. Nat. Prod. 72, 18 (2009). J. Nat. Prod..

Showing NP-Card for majusimine C (NP0034097)

MOL for NP0034097 (majusimine C)

3D MOL for NP0034097 (majusimine C)

3D SDF for NP0034097 (majusimine C)

3D-SDF for NP0034097 (majusimine C)

PDB for NP0034097 (majusimine C)

3D PDB for NP0034097 (majusimine C)

SMILES for NP0034097 (majusimine C)

INCHI for NP0034097 (majusimine C)

Structure for NP0034097 (majusimine C)

3D Structure for NP0034097 (majusimine C)