NP-MRD: Showing NP-Card for stemoxazolidinone B (NP0040199)

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Record Information

Version

2.0

Created at

2021-06-20 22:25:42 UTC

Updated at

2021-06-30 00:13:58 UTC

NP-MRD ID

NP0040199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stemoxazolidinone B

Provided By

JEOL Database JEOL Logo

Description

stemoxazolidinone B is found in Stemona sessilifolia. stemoxazolidinone B was first documented in 2011 (Hitotsuyanagi, Y., et al.). Based on a literature review very few articles have been published on Stemoxazolidinone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100253D          

 63 68  0  0  0  0            999 V2000
    2.6445    0.4690    4.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.0907    2.7361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2960    0.8663    2.0744 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5008    2.1438    0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4931    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    1.5683    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100253D          

 63 68  0  0  0  0            999 V2000
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    1.6095    3.8945   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    3.6082    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3965    1.7005   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.3009   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.2813   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.3221   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.6389   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1278   -0.9434    5.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0337    0.0622    6.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 13 19  1  0  0  0  0
  7  8  2  0  0  0  0
 29 31  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  4 26  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 31 33  1  0  0  0  0
  3  2  1  0  0  0  0
 27 33  1  6  0  0  0
  4  5  1  6  0  0  0
 27 28  1  0  0  0  0
 13 50  1  6  0  0  0
 26 21  1  0  0  0  0
 31 32  2  0  0  0  0
 21 27  1  0  0  0  0
 29 30  1  0  0  0  0
 27  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
 26 11  1  0  0  0  0
 17 18  2  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 21 22  1  1  0  0  0
 11 10  1  0  0  0  0
 26 25  1  6  0  0  0
 28 29  2  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  0  0  0  0
 12 20  1  0  0  0  0
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 16 54  1  0  0  0  0
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 25 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)O[C@@]23C([H])([H])[C@]([H])(N4C([H])([H])C([H])([H])C([H])=C([H])[C@](OC([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])[H])[C@@]22OC(=O)C(=C2[H])C([H])([H])[H])[C@@]134)[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O7/c1-5-17-21(30-4)8-6-7-9-26-15(16-10-13(2)18(27)31-16)12-23(24(21,26)25-20(29)33-23)22(17)11-14(3)19(28)32-22/h6,8,11,13,15-17H,5,7,9-10,12H2,1-4H3,(H,25,29)/t13-,15-,16-,17-,21-,22+,23-,24-/m0/s1

> <INCHI_KEY>
RCEVGJPPQYQRPU-WCADRXGMSA-N

> <FORMULA>
C24H30N2O7

> <MOLECULAR_WEIGHT>
458.511

> <EXACT_MASS>
458.205301314

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.238222270773576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2R,3'S,4'S,10'S,15'S)-3'-ethyl-4'-methoxy-4-methyl-15'-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5H-13'-oxa-9',11'-diazaspiro[furan-2,2'-tetracyclo[7.4.2.0^{1,10}.0^{4,10}]pentadecan]-5'-ene-5,12'-dione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.869917001666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.719889567596056

> <JCHEM_PKA_STRONGEST_BASIC>
7.378484484258452

> <JCHEM_POLAR_SURFACE_AREA>
103.39999999999999

> <JCHEM_REFRACTIVITY>
115.40869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,3'S,4'S,10'S,15'S)-3'-ethyl-4'-methoxy-4-methyl-15'-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-13'-oxa-9',11'-diazaspiro[furan-2,2'-tetracyclo[7.4.2.0^{1,10}.0^{4,10}]pentadecan]-5'-ene-5,12'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 68  0  0  0  0  0  0  0  0999 V2000
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    0.5928   -0.3240   -1.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.5569   -1.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4130    0.3033    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -0.9913    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    1.8245    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6095    3.8945   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9660    0.3221   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0
 13 19  1  0
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 29 31  1  0
 10  9  1  0
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  4 26  1  0
 19 17  1  0
 17 15  1  0
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 31 33  1  0
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 27 33  1  6
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 29 30  1  0
 27  3  1  0
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  3  4  1  0
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 26 11  1  0
 17 18  2  0
  4  7  1  0
 15 16  1  0
 21 22  1  1
 11 10  1  0
 26 25  1  6
 28 29  2  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 25 23  1  0
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 28 60  1  0
  7 43  1  0
 10 47  1  0
 10 48  1  0
  8 44  1  0
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  3 39  1  1
 20 57  1  0
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 30 61  1  0
 30 62  1  0
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 16 54  1  0
 16 55  1  0
 16 56  1  0
 25 59  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       2.644   0.469   4.204  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.463   0.091   2.736  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.296   0.866   2.074  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.463   1.138   0.532  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.501   2.144   0.120  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.755   3.493   0.487  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.836   1.568   0.067  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.379   1.347  -1.142  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.739   0.702  -2.344  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.198   0.633  -2.406  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.593  -0.324  -1.489  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.869  -0.557  -1.561  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.713   0.239  -2.587  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.201  -0.054  -2.507  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.675   0.337  -3.892  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.939  -0.391  -4.308  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.480  -0.041  -4.727  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.471  -0.215  -5.934  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.373  -0.133  -3.932  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.396  -0.361  -0.129  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.200  -0.648   0.764  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.047  -2.075   0.948  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.228  -2.422   0.612  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.712  -3.525   0.784  0.00  0.00           O+0
HETATM   25  N   UNK     0       1.872  -1.348   0.086  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.999  -0.237  -0.089  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.085   0.127   2.115  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.390  -0.684   3.328  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.431  -0.208   4.008  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.078  -0.699   5.242  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.896   0.974   3.285  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.835   1.680   3.599  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.103   1.154   2.195  0.00  0.00           O+0
HETATM   34  H   UNK     0       3.473  -0.100   4.637  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.881   1.533   4.304  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.750   0.261   4.796  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.413   0.303   2.238  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.319  -0.991   2.676  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.198   1.825   2.597  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.123   4.084   0.210  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.609   3.894  -0.065  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.912   3.608   1.561  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.435   2.118   0.791  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.396   1.700  -1.310  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.164  -0.301  -2.475  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.063   1.281  -3.219  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.966   0.322  -3.430  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.781   1.639  -2.285  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.968  -1.621  -1.816  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.533   1.316  -2.477  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.704   0.509  -1.715  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.375  -1.123  -2.329  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.810   1.422  -3.963  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.245  -0.087  -5.315  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.761  -0.170  -3.620  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.790  -1.477  -4.329  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.229  -1.040   0.082  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.749   0.670  -0.018  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.785  -1.438  -0.333  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.157  -1.575   3.611  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.128  -0.943   5.056  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.584  -1.600   5.619  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.034   0.062   6.028  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1   37   38                                             
CONECT    3    2   27    4   39                                             
CONECT    4   26    5    3    7                                             
CONECT    5    4    6                                                       
CONECT    6    5   40   41   42                                             
CONECT    7    8    4   43                                                  
CONECT    8    7    9   44                                                  
CONECT    9   10    8   45   46                                             
CONECT   10    9   11   47   48                                             
CONECT   11   26   10   12                                                  
CONECT   12   13   11   20   49                                             
CONECT   13   19   14   12   50                                             
CONECT   14   15   13   51   52                                             
CONECT   15   17   14   16   53                                             
CONECT   16   15   54   55   56                                             
CONECT   17   19   15   18                                                  
CONECT   18   17                                                            
CONECT   19   13   17                                                       
CONECT   20   21   12   57   58                                             
CONECT   21   20   26   27   22                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   26   23   59                                                  
CONECT   26    4   21   11   25                                             
CONECT   27   33   28   21    3                                             
CONECT   28   27   29   60                                                  
CONECT   29   31   30   28                                                  
CONECT   30   29   61   62   63                                             
CONECT   31   29   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   27                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   25                                                            
CONECT   60   28                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

RDKit          3D

63 68  0  0  0  0  0  0  0  0999 V2000
    2.6445    0.4690    4.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.0907    2.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    0.8663    2.0744 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4629    1.1382    0.5324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5008    2.1438    0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4931    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    1.5683    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    1.3468   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.7015   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    0.6332   -2.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -0.3240   -1.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.5569   -1.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7126    0.2385   -2.5870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2011   -0.0537   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752    0.3366   -3.8921 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1997   -0.6476    0.7641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0473   -2.0748    0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -2.4217    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -3.5252    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -1.3478    0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -0.2367   -0.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0853    0.1272    2.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3897   -0.6843    3.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.2081    4.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -0.6988    5.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    0.9737    3.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    1.6796    3.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    1.1538    2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -0.1002    4.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    1.5333    4.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    0.2612    4.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.3033    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -0.9913    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    1.8245    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    4.0836    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    3.8945   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    3.6082    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    2.1184    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    1.7005   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.3009   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.2813   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.3221   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.6389   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -1.6214   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    1.3156   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.5093   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -1.1228   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    1.4221   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454   -0.0871   -5.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -0.1695   -3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902   -1.4767   -4.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -1.0399    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.6696   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -1.4384   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -1.5748    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -0.9434    5.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -1.6003    5.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    0.0622    6.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 13 19  1  0
  7  8  2  0
 29 31  1  0
 10  9  1  0
  8  9  1  0
  4 26  1  0
 19 17  1  0
 17 15  1  0
 15 14  1  0
 14 13  1  0
 12 13  1  0
 31 33  1  0
  3  2  1  0
 27 33  1  6
  4  5  1  6
 27 28  1  0
 13 50  1  6
 26 21  1  0
 31 32  2  0
 21 27  1  0
 29 30  1  0
 27  3  1  0
  2  1  1  0
  3  4  1  0
  5  6  1  0
 26 11  1  0
 17 18  2  0
  4  7  1  0
 15 16  1  0
 21 22  1  1
 11 10  1  0
 26 25  1  6
 28 29  2  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 25 23  1  0
 12 20  1  0
 12 49  1  6
 28 60  1  0
  7 43  1  0
 10 47  1  0
 10 48  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  3 39  1  1
 20 57  1  0
 20 58  1  0
 15 53  1  1
 14 51  1  0
 14 52  1  0
  2 37  1  0
  2 38  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 25 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀N₂O₇

Average Mass

458.5110 Da

Monoisotopic Mass

458.20530 Da

IUPAC Name

(1'R,2R,3'S,4'S,10'S,15'S)-3'-ethyl-4'-methoxy-4-methyl-15'-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5H-13'-oxa-9',11'-diazaspiro[furan-2,2'-tetracyclo[7.4.2.0^{1,10}.0^{4,10}]pentadecan]-5'-ene-5,12'-dione

Traditional Name

(1'R,2R,3'S,4'S,10'S,15'S)-3'-ethyl-4'-methoxy-4-methyl-15'-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-13'-oxa-9',11'-diazaspiro[furan-2,2'-tetracyclo[7.4.2.0^{1,10}.0^{4,10}]pentadecan]-5'-ene-5,12'-dione

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)O[C@@]23C([H])([H])[C@]([H])(N4C([H])([H])C([H])([H])C([H])=C([H])[C@](OC([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])[H])[C@@]22OC(=O)C(=C2[H])C([H])([H])[H])[C@@]134)[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C24H30N2O7/c1-5-17-21(30-4)8-6-7-9-26-15(16-10-13(2)18(27)31-16)12-23(24(21,26)25-20(29)33-23)22(17)11-14(3)19(28)32-22/h6,8,11,13,15-17H,5,7,9-10,12H2,1-4H3,(H,25,29)/t13-,15-,16-,17-,21-,22+,23-,24-/m0/s1

InChI Key

RCEVGJPPQYQRPU-WCADRXGMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Stemona sessilifolia	JEOL database	Hitotsuyanagi, Y., et al, Tetrahedron 67, 455 (2011).

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.73	ALOGPS
logP	2.87	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	7.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	115.41 m³·mol⁻¹	ChemAxon
Polarizability	47.24 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102415586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hitotsuyanagi, Y., et al. (2011). Hitotsuyanagi, Y., et al, Tetrahedron 67, 455 (2011).. Tetrahedron.

Showing NP-Card for stemoxazolidinone B (NP0040199)

MOL for NP0040199 (stemoxazolidinone B)

3D MOL for NP0040199 (stemoxazolidinone B)

3D SDF for NP0040199 (stemoxazolidinone B)

3D-SDF for NP0040199 (stemoxazolidinone B)

PDB for NP0040199 (stemoxazolidinone B)

3D PDB for NP0040199 (stemoxazolidinone B)

SMILES for NP0040199 (stemoxazolidinone B)

INCHI for NP0040199 (stemoxazolidinone B)

Structure for NP0040199 (stemoxazolidinone B)

3D Structure for NP0040199 (stemoxazolidinone B)