NP-MRD: Showing NP-Card for voacandimine C (NP0042207)

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Record Information

Version

2.0

Created at

2021-06-20 23:55:38 UTC

Updated at

2021-06-30 00:17:10 UTC

NP-MRD ID

NP0042207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

voacandimine C

Provided By

JEOL Database JEOL Logo

Description

voacandimine C is found in Voacanga africana. voacandimine C was first documented in 2013 (Kitajima, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101553D          

101111  0  0  0  0            999 V2000
   -8.5815   -5.4377    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262   -5.1127    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752   -4.8042    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848   -4.8197   -1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -4.4496    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -4.6240    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -4.9324    2.9017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -4.3772    3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -4.3114    5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -3.6999    6.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -3.1833    5.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -3.2787    4.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -3.8829    3.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606   -4.2222    2.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0920   -5.4290    1.8793 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4845   -2.9903   -0.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9353    2.8254    3.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0706    5.1237    3.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9100    5.3749   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    5.9857   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    7.3276   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101111  0  0  0  0  0  0  0  0999 V2000
   -8.5815   -5.4377    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101553D          

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  6  5  2  0  0  0  0
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 35 36  1  0  0  0  0
  5  3  1  0  0  0  0
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  2  1  1  0  0  0  0
 47 93  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0042207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])[C@]12C([H])=C(C([H])([H])[C@@]3([H])C([H])([H])N4C([H])([H])C([H])([H])[C@@]56C(N([H])C7=C5C([H])=C([H])C([H])=C7[H])=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])C([H])([H])O[C@@]35[H])[C@]46[H])C([H])([H])N3C([H])([H])C([H])([H])[C@]4(C(N([H])C5=C4C([H])=C([H])C([H])=C5[H])=C(C(=O)OC([H])([H])[H])C1([H])[H])[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H48N4O6/c1-51-36(49)27-21-40(13-17-48)20-25(23-46-15-11-42(38(40)46)29-7-3-5-9-31(29)44-33(27)42)19-26-24-47-16-12-43-30-8-4-6-10-32(30)45-34(43)28(37(50)52-2)22-41(39(43)47)14-18-53-35(26)41/h3-10,20,26,35,38-39,44-45,48H,11-19,21-24H2,1-2H3/t26-,35-,38-,39-,40-,41+,42-,43-/m0/s1

> <INCHI_KEY>
JWRSGOSQCJJHTI-VYFIDRMASA-N

> <FORMULA>
C43H48N4O6

> <MOLECULAR_WEIGHT>
716.879

> <EXACT_MASS>
716.357385282

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
79.6775328847826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,12R,16S,17S,22R)-17-{[(1R,12S,19S)-12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaen-14-yl]methyl}-15-oxa-8,19-diazahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2(7),3,5,9-tetraene-10-carboxylate

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
2.1807806779999988

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.36150483896721

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.76518484805219

> <JCHEM_PKA_STRONGEST_BASIC>
10.48483949714365

> <JCHEM_POLAR_SURFACE_AREA>
112.60000000000001

> <JCHEM_REFRACTIVITY>
205.64739999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12R,16S,17S,22R)-17-{[(1R,12S,19S)-12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaen-14-yl]methyl}-15-oxa-8,19-diazahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2(7),3,5,9-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101111  0  0  0  0  0  0  0  0999 V2000
   -8.5815   -5.4377    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262   -5.1127    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752   -4.8042    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848   -4.8197   -1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -4.4496    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -4.6240    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -4.9324    2.9017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -4.3772    3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -4.3114    5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -3.6999    6.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -3.1833    5.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4334   -0.2328   -1.7603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2756    0.3533   -2.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.3940   -2.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    1.9175   -3.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    3.0386   -2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2028    3.2256    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    3.5653    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4460    1.9486    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    2.1347   -0.6737 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7153    2.7107   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3128    2.5618   -1.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9100    5.3749   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    5.9857   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    7.3276   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    7.7076   -2.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    6.7460   -3.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    5.3847   -3.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    5.0179   -2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -1.9035   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.5511    0.0206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2629   -1.4259    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199   -0.8273   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506   -1.6822   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9620    1.1792   -3.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0942    5.2008    4.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 56  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.582  -5.438   0.910  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.226  -5.113   1.216  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.475  -4.804   0.125  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.885  -4.820  -1.029  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.075  -4.450   0.486  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.524  -4.624   1.703  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.143  -4.932   2.902  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.418  -4.377   3.955  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.764  -4.311   5.288  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.868  -3.700   6.170  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.642  -3.183   5.711  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.284  -3.279   4.364  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.179  -3.883   3.497  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.061  -4.222   2.017  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.092  -5.429   1.879  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.818  -4.822   1.307  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.393  -3.890   0.364  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.485  -2.990  -0.323  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.271  -2.061  -1.230  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.491  -1.339  -2.306  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.433  -0.233  -1.760  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.276   0.353  -2.910  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.111   1.394  -2.336  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.177   1.918  -3.167  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.677   3.039  -2.264  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.383   3.644  -1.654  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.568   4.036  -0.163  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.203   3.226   0.851  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.326   3.565   2.297  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.935   2.825   3.189  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.915   4.773   2.496  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.071   5.124   3.872  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.446   1.949   0.541  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.500   2.135  -0.674  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.636   3.122  -0.392  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.715   2.711  -1.378  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.452   1.354  -1.761  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.325   0.875  -0.997  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.313   2.562  -1.912  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.910   5.375  -0.122  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.552   5.986  -1.323  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.566   7.328  -1.635  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.148   7.708  -2.914  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.742   6.746  -3.857  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.755   5.385  -3.544  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.167   5.018  -2.274  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.607  -1.904  -1.106  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.432  -2.551   0.021  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.263  -1.426   0.725  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.420  -0.827  -0.073  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.551  -1.682  -0.001  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.300  -3.703  -0.578  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.455  -3.152   1.081  0.00  0.00           C+0
HETATM   54  H   UNK     0      -8.629  -6.329   0.276  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.098  -5.654   1.849  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.081  -4.591   0.428  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.143  -5.087   2.937  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.707  -4.711   5.643  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.119  -3.624   7.225  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.961  -2.716   6.418  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.325  -2.904   4.022  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.889  -5.954   2.820  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.491  -6.170   1.172  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.198  -5.582   0.821  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.229  -4.321   2.084  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.207  -3.584  -0.931  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.109  -2.399   0.385  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.107  -2.081  -2.852  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.175  -0.913  -3.051  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.136  -0.693  -1.050  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.644   0.735  -3.722  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.905  -0.441  -3.329  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.962   1.179  -3.356  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.809   2.306  -4.123  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.316   2.614  -1.476  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.287   3.753  -2.828  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.559   6.101   3.918  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.094   5.201   4.360  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.706   4.395   4.385  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.837   1.638   1.398  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.167   1.139   0.373  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.370   4.177  -0.501  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.017   2.986   0.628  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.716   2.778  -0.942  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.692   3.327  -2.282  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.737   0.455  -0.070  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.656   2.874  -2.735  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.003   5.868   0.756  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.880   8.071  -0.912  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.140   8.761  -3.186  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.427   7.068  -4.847  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.471   4.646  -4.285  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.131  -1.267  -1.815  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.661  -1.796   1.678  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.577  -0.606   0.981  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.164  -0.658  -1.122  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.709   0.133   0.366  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.207  -1.351  -0.638  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.973  -3.279  -1.333  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.675  -4.426  -1.119  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.999  -2.346   1.676  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3    1                                                       
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5   52    6    3                                                  
CONECT    6   14    7    5                                                  
CONECT    7    8    6   57                                                  
CONECT    8   13    7    9                                                  
CONECT    9   10    8   58                                                  
CONECT   10   11    9   59                                                  
CONECT   11   12   10   60                                                  
CONECT   12   13   11   61                                                  
CONECT   13    8   12   14                                                  
CONECT   14   15    6   13   53                                             
CONECT   15   14   16   62   63                                             
CONECT   16   17   15   64   65                                             
CONECT   17   18   53   16                                                  
CONECT   18   17   19   66   67                                             
CONECT   19   20   47   18                                                  
CONECT   20   19   21   68   69                                             
CONECT   21   22   38   20   70                                             
CONECT   22   21   23   71   72                                             
CONECT   23   22   39   24                                                  
CONECT   24   23   25   73   74                                             
CONECT   25   24   26   75   76                                             
CONECT   26   27   46   39   25                                             
CONECT   27   28   26   40                                                  
CONECT   28   27   33   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   77   78   79                                             
CONECT   33   34   28   80   81                                             
CONECT   34   38   39   33   35                                             
CONECT   35   34   36   82   83                                             
CONECT   36   35   37   84   85                                             
CONECT   37   38   36                                                       
CONECT   38   34   21   37   86                                             
CONECT   39   34   26   23   87                                             
CONECT   40   41   27   88                                                  
CONECT   41   40   46   42                                                  
CONECT   42   43   41   89                                                  
CONECT   43   44   42   90                                                  
CONECT   44   45   43   91                                                  
CONECT   45   46   44   92                                                  
CONECT   46   26   41   45                                                  
CONECT   47   48   19   93                                                  
CONECT   48   52   49   47   53                                             
CONECT   49   48   50   94   95                                             
CONECT   50   49   51   96   97                                             
CONECT   51   50   98                                                       
CONECT   52   48    5   99  100                                             
CONECT   53   14  101   48   17                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   47                                                            
CONECT   94   49                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   51                                                            
CONECT   99   52                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  222    0
END

RDKit          3D

101111  0  0  0  0  0  0  0  0999 V2000
   -8.5815   -5.4377    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262   -5.1127    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752   -4.8042    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848   -4.8197   -1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -4.4496    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -4.6240    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -4.9324    2.9017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -4.3772    3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -4.3114    5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -3.6999    6.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -3.1833    5.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -3.2787    4.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -3.8829    3.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606   -4.2222    2.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0920   -5.4290    1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -4.8225    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -3.8900    0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -2.9903   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -2.0614   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.3394   -2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -0.2328   -1.7603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2756    0.3533   -2.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.3940   -2.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    1.9175   -3.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    3.0386   -2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    3.6440   -1.6543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5683    4.0357   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    3.2256    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    3.5653    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    2.8254    3.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    4.7732    2.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    5.1237    3.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.9486    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    2.1347   -0.6737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6361    3.1215   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    2.7107   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    1.3541   -1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.8752   -0.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3128    2.5618   -1.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9100    5.3749   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    5.9857   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    7.3276   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    7.7076   -2.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    6.7460   -3.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    5.3847   -3.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    5.0179   -2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -1.9035   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.5511    0.0206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2629   -1.4259    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199   -0.8273   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506   -1.6822   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -3.7025   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -3.1516    1.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6287   -6.3291    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0981   -5.6539    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0808   -4.5909    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1425   -5.0869    2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066   -4.7107    5.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194   -3.6244    7.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6612   -1.7955    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2068   -1.3512   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6750   -4.4259   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₄₈N₄O₆

Average Mass

716.8790 Da

Monoisotopic Mass

716.35739 Da

IUPAC Name

methyl (1R,12R,16S,17S,22R)-17-{[(1R,12S,19S)-12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaen-14-yl]methyl}-15-oxa-8,19-diazahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2(7),3,5,9-tetraene-10-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])[C@]12C([H])=C(C([H])([H])[C@@]3([H])C([H])([H])N4C([H])([H])C([H])([H])[C@@]56C(N([H])C7=C5C([H])=C([H])C([H])=C7[H])=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])C([H])([H])O[C@@]35[H])[C@]46[H])C([H])([H])N3C([H])([H])C([H])([H])[C@]4(C(N([H])C5=C4C([H])=C([H])C([H])=C5[H])=C(C(=O)OC([H])([H])[H])C1([H])[H])[C@]23[H]

InChI Identifier

InChI=1S/C43H48N4O6/c1-51-36(49)27-21-40(13-17-48)20-25(23-46-15-11-42(38(40)46)29-7-3-5-9-31(29)44-33(27)42)19-26-24-47-16-12-43-30-8-4-6-10-32(30)45-34(43)28(37(50)52-2)22-41(39(43)47)14-18-53-35(26)41/h3-10,20,26,35,38-39,44-45,48H,11-19,21-24H2,1-2H3/t26-,35-,38-,39-,40-,41+,42-,43-/m0/s1

InChI Key

JWRSGOSQCJJHTI-VYFIDRMASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Voacanga africana	JEOL database	Kitajima, M., et al, Tetrahedron 69, 796 (2013)

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	3.68	ALOGPS
logP	2.18	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.77	ChemAxon
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	205.65 m³·mol⁻¹	ChemAxon
Polarizability	79.68 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	Yes	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

Kitajima, M., et al. (2013). Kitajima, M., et al, Tetrahedron 69, 796 (2013). Tetrahedron.

Showing NP-Card for voacandimine C (NP0042207)

MOL for NP0042207 (voacandimine C)

3D MOL for NP0042207 (voacandimine C)

3D SDF for NP0042207 (voacandimine C)

3D-SDF for NP0042207 (voacandimine C)

PDB for NP0042207 (voacandimine C)

3D PDB for NP0042207 (voacandimine C)

SMILES for NP0042207 (voacandimine C)

INCHI for NP0042207 (voacandimine C)

Structure for NP0042207 (voacandimine C)

3D Structure for NP0042207 (voacandimine C)