NP-MRD: Showing NP-Card for Haterumaimide I (NP0025859)

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Record Information

Version

2.0

Created at

2021-06-19 17:52:29 UTC

Updated at

2021-06-29 23:51:03 UTC

NP-MRD ID

NP0025859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Haterumaimide I

Provided By

JEOL Database JEOL Logo

Description

Haterumaimide I is found in Lissoclinum species. Haterumaimide I was first documented in 2001 (Uddin, M. J., et al.). Based on a literature review very few articles have been published on Hatermaimide I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119523D          

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     RDKit          3D

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  Mrv1652306192119523D          

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    0.3265    0.6107   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    1.8503   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    2.7412    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    1.8228    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    1.2710   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    1.2958    3.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    0.6989    4.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    0.9754    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.9701    3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    4.5768    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -1.1004    3.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.8248    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -0.4657    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  1  0  0  0  0
 18 48  1  1  0  0  0
  2  1  1  6  0  0  0
  5  4  1  0  0  0  0
 10 41  1  1  0  0  0
 23 22  1  0  0  0  0
  2  3  1  0  0  0  0
 22 20  1  0  0  0  0
 11 12  2  0  0  0  0
 20 19  1  0  0  0  0
  8  9  1  6  0  0  0
 26 14  1  0  0  0  0
 19 18  1  0  0  0  0
  5  7  1  0  0  0  0
  4  2  1  0  0  0  0
  2 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8  7  1  0  0  0  0
 17 47  1  1  0  0  0
  8 10  1  0  0  0  0
 14 15  1  6  0  0  0
 17 18  1  0  0  0  0
 26 54  1  1  0  0  0
 22 51  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
  5 35  1  6  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C([H])([H])[C@@]([H])(C1=O)[C@@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C(=O)[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(Cl)C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28ClNO4/c1-18(2)7-10(21)8-19(3)14-6-13(11-5-15(24)22-17(11)25)26-20(14,4)9-12(23)16(18)19/h10-11,13-14,16H,5-9H2,1-4H3,(H,22,24,25)/t10-,11+,13-,14+,16-,19+,20-/m0/s1

> <INCHI_KEY>
UJSKCGOTHYDOCV-LCIZUERQSA-N

> <FORMULA>
C20H28ClNO4

> <MOLECULAR_WEIGHT>
381.9

> <EXACT_MASS>
381.1706861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.04979569275082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(2S,3aS,5aS,8S,9aR,9bR)-8-chloro-3a,6,6,9a-tetramethyl-5-oxo-dodecahydronaphtho[2,1-b]furan-2-yl]pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.0300174796666663

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.523238482644306

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.98376993853778

> <JCHEM_PKA_STRONGEST_BASIC>
-4.196106376910658

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
96.67399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2S,3aS,5aS,8S,9aR,9bR)-8-chloro-3a,6,6,9a-tetramethyl-5-oxo-octahydronaphtho[2,1-b]furan-2-yl]pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6216   -1.8567   -3.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -2.4286   -2.2139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4824   -3.0948   -2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -3.5247   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   -4.0163   -0.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7140   -5.2361    0.6470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -2.8567    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.7210    0.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1243   -2.2503   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.2845   -1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3735   -0.1395   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -0.0041   -3.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    0.8605   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    0.9108    0.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7231    1.7200    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    1.6431    1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.9922    2.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6220    1.3669    3.4975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9429    1.4349    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    2.9035    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    3.4030    1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    3.5793    3.4067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    2.7765    4.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    3.1408    4.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.4811    2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.4818    1.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0591   -2.6603   -3.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350   -1.1664   -3.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509   -1.3228   -2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -3.7919   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -3.6906   -3.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -2.3683   -3.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -3.1234   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -4.3749   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -4.5342   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -2.4455    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -3.2285    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -2.6787    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -3.0522   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -1.4746   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574   -0.8024   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    0.6107   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    1.8503   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    2.7412    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    1.8228    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    1.2710   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    1.2958    3.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    0.6989    4.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    0.9754    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.9701    3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    4.5768    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -1.1004    3.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.8248    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -0.4657    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 18 23  1  0
 23 24  2  0
  8 26  1  0
 10 11  1  0
 11 13  1  0
 13 14  1  0
  5  6  1  0
 18 48  1  1
  2  1  1  6
  5  4  1  0
 10 41  1  1
 23 22  1  0
  2  3  1  0
 22 20  1  0
 11 12  2  0
 20 19  1  0
  8  9  1  6
 26 14  1  0
 19 18  1  0
  5  7  1  0
  4  2  1  0
  2 10  1  0
 14 16  1  0
 16 17  1  0
 17 25  1  0
 25 26  1  0
  8  7  1  0
 17 47  1  1
  8 10  1  0
 14 15  1  6
 17 18  1  0
 26 54  1  1
 22 51  1  0
 19 49  1  0
 19 50  1  0
  5 35  1  6
  4 33  1  0
  4 34  1  0
  7 36  1  0
  7 37  1  0
 13 42  1  0
 13 43  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 25 52  1  0
 25 53  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.622  -1.857  -3.268  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.634  -2.429  -2.214  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.482  -3.095  -2.995  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.416  -3.525  -1.437  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.697  -4.016  -0.182  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      -3.714  -5.236   0.647  0.00  0.00          Cl+0
HETATM    7  C   UNK     0      -2.425  -2.857   0.774  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.571  -1.721   0.141  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.124  -2.250  -0.017  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.205  -1.285  -1.222  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.373  -0.140  -1.835  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.218  -0.004  -3.048  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.734   0.861  -0.893  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.417   0.911   0.468  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.723   1.720   0.384  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.557   1.643   1.376  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.596   0.992   2.656  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.622   1.367   3.498  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.943   1.435   2.727  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.229   2.904   2.617  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.135   3.403   1.971  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.361   3.579   3.407  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.445   2.777   4.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.400   3.141   4.802  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.664  -0.481   2.296  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.633  -0.482   1.115  0.00  0.00           C+0
HETATM   27  H   UNK     0      -4.059  -2.660  -3.873  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.135  -1.166  -3.963  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.451  -1.323  -2.791  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.901  -3.792  -2.392  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.878  -3.691  -3.828  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.791  -2.368  -3.429  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.398  -3.123  -1.147  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.621  -4.375  -2.101  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.770  -4.534  -0.440  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.391  -2.446   1.099  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.934  -3.228   1.683  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.245  -2.679   0.922  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.041  -3.052  -0.746  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.582  -1.475  -0.320  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.157  -0.802  -0.955  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.327   0.611  -0.786  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.761   1.850  -1.365  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.522   2.741   0.040  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.188   1.823   1.371  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.455   1.271  -0.291  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.522   1.296   3.162  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.711   0.699   4.362  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.905   0.975   1.736  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.749   0.970   3.305  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.397   4.577   3.540  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.011  -1.100   3.129  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.333  -0.825   2.009  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.643  -0.466   1.552  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4   10                                             
CONECT    3    2   30   31   32                                             
CONECT    4    5    2   33   34                                             
CONECT    5    6    4    7   35                                             
CONECT    6    5                                                            
CONECT    7    5    8   36   37                                             
CONECT    8   26    9    7   10                                             
CONECT    9    8   38   39   40                                             
CONECT   10   11   41    2    8                                             
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   42   43                                             
CONECT   14   13   26   16   15                                             
CONECT   15   14   44   45   46                                             
CONECT   16   14   17                                                       
CONECT   17   16   25   47   18                                             
CONECT   18   23   48   19   17                                             
CONECT   19   20   18   49   50                                             
CONECT   20   21   22   19                                                  
CONECT   21   20                                                            
CONECT   22   23   20   51                                                  
CONECT   23   18   24   22                                                  
CONECT   24   23                                                            
CONECT   25   17   26   52   53                                             
CONECT   26    8   14   25   54                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   22                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6216   -1.8567   -3.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1353    3.4030    1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6638   -0.4811    2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.4818    1.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0591   -2.6603   -3.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350   -1.1664   -3.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9007   -3.7919   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3909   -2.4455    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -3.2285    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -2.6787    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -3.0522   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -1.4746   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574   -0.8024   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7606    1.8503   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    2.7412    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    1.8228    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    1.2710   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    1.2958    3.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    0.6989    4.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    0.9754    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.9701    3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    4.5768    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -1.1004    3.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.8248    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -0.4657    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 18 23  1  0
 23 24  2  0
  8 26  1  0
 10 11  1  0
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 13 14  1  0
  5  6  1  0
 18 48  1  1
  2  1  1  6
  5  4  1  0
 10 41  1  1
 23 22  1  0
  2  3  1  0
 22 20  1  0
 11 12  2  0
 20 19  1  0
  8  9  1  6
 26 14  1  0
 19 18  1  0
  5  7  1  0
  4  2  1  0
  2 10  1  0
 14 16  1  0
 16 17  1  0
 17 25  1  0
 25 26  1  0
  8  7  1  0
 17 47  1  1
  8 10  1  0
 14 15  1  6
 17 18  1  0
 26 54  1  1
 22 51  1  0
 19 49  1  0
 19 50  1  0
  5 35  1  6
  4 33  1  0
  4 34  1  0
  7 36  1  0
  7 37  1  0
 13 42  1  0
 13 43  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 25 52  1  0
 25 53  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈ClNO₄

Average Mass

381.9000 Da

Monoisotopic Mass

381.17069 Da

IUPAC Name

(3R)-3-[(2S,3aS,5aS,8S,9aR,9bR)-8-chloro-3a,6,6,9a-tetramethyl-5-oxo-dodecahydronaphtho[2,1-b]furan-2-yl]pyrrolidine-2,5-dione

Traditional Name

(3R)-3-[(2S,3aS,5aS,8S,9aR,9bR)-8-chloro-3a,6,6,9a-tetramethyl-5-oxo-octahydronaphtho[2,1-b]furan-2-yl]pyrrolidine-2,5-dione

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)C([H])([H])[C@@]([H])(C1=O)[C@@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C(=O)[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(Cl)C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C20H28ClNO4/c1-18(2)7-10(21)8-19(3)14-6-13(11-5-15(24)22-17(11)25)26-20(14,4)9-12(23)16(18)19/h10-11,13-14,16H,5-9H2,1-4H3,(H,22,24,25)/t10-,11+,13-,14+,16-,19+,20-/m0/s1

InChI Key

UJSKCGOTHYDOCV-LCIZUERQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Lissoclinum sp.	JEOL database	Uddin, M. J., et al, J. Nat. Prod. 64, 1169 (2001)

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	2.92	ALOGPS
logP	2.03	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.67 m³·mol⁻¹	ChemAxon
Polarizability	40.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9958547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11783867

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uddin, M. J., et al. (2001). Uddin, M. J., et al, J. Nat. Prod. 64, 1169 (2001). J. Nat. Prod..

Showing NP-Card for Haterumaimide I (NP0025859)

MOL for NP0025859 (Haterumaimide I)

3D MOL for NP0025859 (Haterumaimide I)

3D SDF for NP0025859 (Haterumaimide I)

3D-SDF for NP0025859 (Haterumaimide I)

PDB for NP0025859 (Haterumaimide I)

3D PDB for NP0025859 (Haterumaimide I)

SMILES for NP0025859 (Haterumaimide I)

INCHI for NP0025859 (Haterumaimide I)

Structure for NP0025859 (Haterumaimide I)

3D Structure for NP0025859 (Haterumaimide I)