NP-MRD: Showing NP-Card for arenosclerin D (NP0032859)

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Record Information

Version

2.0

Created at

2021-06-19 23:33:44 UTC

Updated at

2021-06-30 00:02:18 UTC

NP-MRD ID

NP0032859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arenosclerin D

Provided By

JEOL Database JEOL Logo

Description

arenosclerin D is found in Pachychalina alcaloidifera. arenosclerin D was first documented in 2007 (Oliveira, J. H. H. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101333D          

 89 92  0  0  0  0            999 V2000
   -0.0043   -2.2036   -2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -1.7764   -2.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0138   -2.9211   -3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -3.1314   -3.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -2.2681   -2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -2.1691   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -2.9630   -0.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3713   -2.2839    0.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4181   -1.1270    1.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0284   -1.6142    1.7555 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7453    0.6530    1.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3460    0.3486    0.7119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539   -0.2161    1.3551 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8202    0.6522    1.1409 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.0391    0.1369    1.7756 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14 13  1  0  0  0  0
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M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
   -0.0043   -2.2036   -2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4422   -0.0670   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.3779   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    1.2217   -3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540   -0.3612   -3.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.7416   -4.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    1.0022   -5.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    3.1999   -4.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4897    4.1415   -4.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6778    2.1976   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3804    1.1599   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1153    2.0296    2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    2.6551    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31  2  1  0
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 18 19  2  0
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 18 17  1  0
  4  5  1  0
  5  6  2  0
 28 27  1  0
 13 12  1  0
 29 30  1  0
 33 85  1  6
 30 32  1  0
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 32 26  1  0
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M  END


  Mrv1652306202101333D          

 89 92  0  0  0  0            999 V2000
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   -1.3283   -1.7764   -2.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0138   -2.9211   -3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -3.1314   -3.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -2.2681   -2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -2.1691   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -2.9630   -0.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3713   -2.2839    0.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4181   -1.1270    1.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0284   -1.6142    1.7555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2392   -0.5677    2.5542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7453    0.6530    1.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3460    0.3486    0.7119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539   -0.2161    1.3551 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8202    0.6522    1.1409 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.0391    0.1369    1.7756 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2949    0.5738    0.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7242   -0.4379   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -0.5032   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.4079   -2.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8935    0.6137   -3.5302 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8103    1.2307   -4.4213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6894    2.7519   -4.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4494    3.2958   -5.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3193    3.7549   -4.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8024    2.6754   -3.1213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0174    3.3058   -1.9814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4946    2.2222   -0.9871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3119    1.1980   -1.7967 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2362   -0.5155   -3.5298 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4877    2.6282    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5053    2.0160    1.5618 C   0  0  1  0  0  0  0  0  0  0  0  0
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 31  2  1  0  0  0  0
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 18 19  2  0  0  0  0
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  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
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 15 35  1  0  0  0  0
 11 10  1  0  0  0  0
 35 34  1  0  0  0  0
 10  9  1  0  0  0  0
 15 14  1  0  0  0  0
  9  8  1  0  0  0  0
 26 25  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 18 61  1  0  0  0  0
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  9 47  1  0  0  0  0
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  8 45  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[N@]3C([H])([H])C([H])([H])[C@]2([H])[C@]2([H])C([H])([H])[N@](C([H])([H])[C@]([H])(C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C3([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H54N2O/c35-31-19-15-11-7-2-1-6-10-14-18-29-25-33-21-16-12-8-4-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31/h7-8,11-12,15,19,28-32,35H,1-6,9-10,13-14,16-18,20-27H2/b11-7-,12-8-,19-15-/t28-,29+,30-,31+,32-/m0/s1

> <INCHI_KEY>
ZRPVSFCWSDCKJC-KUKVTSSASA-N

> <FORMULA>
C32H54N2O

> <MOLECULAR_WEIGHT>
482.797

> <EXACT_MASS>
482.423614367

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
59.62427379015965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4Z,12S,14R,16S,18R,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,19,21-trien-18-ol

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
7.160554624333335

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.513414470706312

> <JCHEM_PKA_STRONGEST_BASIC>
10.477801795404027

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
155.1315

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4Z,12S,14R,16S,18R,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,19,21-trien-18-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

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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  O   UNK     0      -0.004  -2.204  -2.296  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.328  -1.776  -2.632  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.014  -2.921  -3.313  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.339  -3.131  -3.368  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.349  -2.268  -2.806  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.693  -2.169  -1.513  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.138  -2.963  -0.359  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.371  -2.284   0.998  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.418  -1.127   1.327  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.028  -1.614   1.756  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.239  -0.568   2.554  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.745   0.653   1.762  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.346   0.349   0.712  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.654  -0.216   1.355  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.820   0.652   1.141  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.039   0.137   1.776  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.295   0.574   0.991  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.724  -0.438  -0.039  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.370  -0.503  -1.333  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.431   0.408  -2.079  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.894   0.614  -3.530  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.810   1.231  -4.421  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.689   2.752  -4.288  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.449   3.296  -5.022  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.319   3.755  -4.086  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.802   2.675  -3.121  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.017   3.306  -1.981  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.495   2.222  -0.987  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.312   1.198  -1.797  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.491   0.571  -2.850  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.236  -0.516  -3.530  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.038   1.587  -3.820  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.687   1.571  -0.195  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.488   2.628   0.599  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.505   2.016   1.562  0.00  0.00           C+0
HETATM   36  H   UNK     0       0.486  -1.369  -2.150  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.828  -1.554  -1.688  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.359  -3.630  -3.817  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.713  -3.980  -3.938  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.912  -1.691  -3.539  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.518  -1.498  -1.276  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.076  -3.192  -0.490  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.674  -3.921  -0.341  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.402  -1.909   1.043  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.297  -3.043   1.787  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.864  -0.562   2.155  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.340  -0.437   0.481  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.459  -1.954   0.885  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.146  -2.490   2.406  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.870  -0.207   3.377  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.394  -1.071   3.035  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.611   1.124   1.286  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.357   1.386   2.479  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.036  -0.440   0.055  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.857  -1.191   0.894  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.525  -0.396   2.428  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.105   0.489   2.813  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.018  -0.960   1.827  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.175   1.565   0.541  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.125   0.681   1.702  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.384  -1.219   0.338  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.757  -1.346  -1.906  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.442  -0.067  -2.080  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.329   1.378  -1.583  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.806   1.222  -3.557  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.154  -0.361  -3.963  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.853   0.742  -4.216  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.053   1.002  -5.467  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.585   3.200  -4.738  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.691   3.061  -3.237  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.757   4.171  -5.608  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.068   2.566  -5.745  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.490   4.141  -4.691  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.697   4.605  -3.503  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.678   2.198  -2.675  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.560   4.083  -1.470  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.894   3.816  -2.404  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.167   2.709  -0.270  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.185   1.695  -2.243  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.716   0.454  -1.108  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.685  -0.799  -4.437  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.231  -0.175  -3.844  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.896   2.042  -4.332  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.575   1.103  -4.588  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.380   1.160  -0.940  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.036   3.262  -0.109  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.811   3.285   1.158  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.115   2.030   2.588  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.396   2.655   1.565  0.00  0.00           H+0
CONECT    1    2   36                                                       
CONECT    2   31    3    1   37                                             
CONECT    3    2    4   38                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8   42   43                                             
CONECT    8    9    7   44   45                                             
CONECT    9   10    8   46   47                                             
CONECT   10   11    9   48   49                                             
CONECT   11   12   10   50   51                                             
CONECT   12   13   11   52   53                                             
CONECT   13   14   33   12   54                                             
CONECT   14   13   15   55   56                                             
CONECT   15   16   35   14                                                  
CONECT   16   15   17   57   58                                             
CONECT   17   18   16   59   60                                             
CONECT   18   19   17   61                                                  
CONECT   19   20   18   62                                                  
CONECT   20   21   19   63   64                                             
CONECT   21   20   22   65   66                                             
CONECT   22   21   23   67   68                                             
CONECT   23   22   24   69   70                                             
CONECT   24   23   25   71   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   32   27   25   75                                             
CONECT   27   28   26   76   77                                             
CONECT   28   33   29   27   78                                             
CONECT   29   28   30   79   80                                             
CONECT   30   31   29   32                                                  
CONECT   31   30    2   81   82                                             
CONECT   32   30   26   83   84                                             
CONECT   33   13   34   28   85                                             
CONECT   34   33   35   86   87                                             
CONECT   35   15   34   88   89                                             
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄N₂O

Average Mass

482.7970 Da

Monoisotopic Mass

482.42361 Da

IUPAC Name

(1R,4Z,12S,14R,16S,18R,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,19,21-trien-18-ol

Traditional Name

(1R,4Z,12S,14R,16S,18R,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,19,21-trien-18-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[N@]3C([H])([H])C([H])([H])[C@]2([H])[C@]2([H])C([H])([H])[N@](C([H])([H])[C@]([H])(C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C3([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C32H54N2O/c35-31-19-15-11-7-2-1-6-10-14-18-29-25-33-21-16-12-8-4-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31/h7-8,11-12,15,19,28-32,35H,1-6,9-10,13-14,16-18,20-27H2/b11-7-,12-8-,19-15-/t28-,29+,30-,31+,32-/m0/s1

InChI Key

ZRPVSFCWSDCKJC-KUKVTSSASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Pachychalina alcaloidifera	JEOL database	Oliveira, J. H. H. L., et al, J. Nat. Prod. 70, 538 (2007)

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	7.57	ALOGPS
logP	7.16	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.71 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	155.13 m³·mol⁻¹	ChemAxon
Polarizability	59.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Oliveira, J. H. H. L., et al. (2007). Oliveira, J. H. H. L., et al, J. Nat. Prod. 70, 538 (2007) . J. Nat. Prod..

Showing NP-Card for arenosclerin D (NP0032859)

MOL for NP0032859 (arenosclerin D)

3D MOL for NP0032859 (arenosclerin D)

3D SDF for NP0032859 (arenosclerin D)

3D-SDF for NP0032859 (arenosclerin D)

PDB for NP0032859 (arenosclerin D)

3D PDB for NP0032859 (arenosclerin D)

SMILES for NP0032859 (arenosclerin D)

INCHI for NP0032859 (arenosclerin D)

Structure for NP0032859 (arenosclerin D)

3D Structure for NP0032859 (arenosclerin D)