NP-MRD: Showing NP-Card for stemoxazolidinone D (NP0040201)

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Record Information

Version

2.0

Created at

2021-06-20 22:25:46 UTC

Updated at

2021-06-30 00:13:58 UTC

NP-MRD ID

NP0040201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stemoxazolidinone D

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100253D          

 64 69  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100253D          

 64 69  0  0  0  0            999 V2000
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    1.2862   -1.2012    0.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3706   -1.3085   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -1.2457   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    0.9024   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    1.0910   -2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    2.2536   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.7153   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    1.5587   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -1.5447    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 32  1  1  0  0  0
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 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
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 20 18  1  0  0  0  0
 18 16  1  0  0  0  0
 26  3  1  0  0  0  0
 28 11  1  0  0  0  0
 11 10  1  0  0  0  0
  4  3  1  0  0  0  0
  4 10  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 13 14  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 10  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 25 24  1  0  0  0  0
  3  2  1  0  0  0  0
 14 48  1  6  0  0  0
  4 39  1  1  0  0  0
 21 13  1  0  0  0  0
 10 44  1  6  0  0  0
 18 19  2  0  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])C([H])([H])C([H])([H])C([H])([H])N3[C@@]([H])(C([H])([H])[C@]4(OC(=O)N([H])[C@@]134)[C@@]1([H])[C@@]([H])(C(=O)O[C@@]1([H])[C@]2([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O7/c1-4-13-17-16(12(3)19(27)31-17)22-10-14(15-9-11(2)18(26)30-15)25-8-6-5-7-21(13,29)23(22,25)24-20(28)32-22/h11-17,29H,4-10H2,1-3H3,(H,24,28)/t11-,12-,13-,14-,15-,16-,17-,21-,22-,23-/m0/s1

> <INCHI_KEY>
TYMLBEBZOQMYSE-KCFNXRIHSA-N

> <FORMULA>
C23H32N2O7

> <MOLECULAR_WEIGHT>
448.516

> <EXACT_MASS>
448.220951378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.52661662842333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,6S,7S,8S,14S,19S)-7-ethyl-8-hydroxy-3-methyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.0^{1,14}.0^{2,6}.0^{8,14}]nonadecane-4,16-dione

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.929360435666666

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.319850968069208

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746918933528956

> <JCHEM_PKA_STRONGEST_BASIC>
7.861325294782712

> <JCHEM_POLAR_SURFACE_AREA>
114.40000000000002

> <JCHEM_REFRACTIVITY>
109.09259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,6S,7S,8S,14S,19S)-7-ethyl-8-hydroxy-3-methyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.0^{1,14}.0^{2,6}.0^{8,14}]nonadecane-4,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 69  0  0  0  0  0  0  0  0999 V2000
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    2.7280    1.2115   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5244    2.0632   -1.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -0.2318   -0.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2862   -1.2012    0.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0632    2.2536   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4068    1.5587   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -1.5447    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 32  1  1
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  1 35  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       1.898   3.694   2.743  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.965   3.119   1.332  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.174   1.796   1.141  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.299   2.000   1.555  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.461   1.675   2.940  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.726   1.213   3.160  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.194   0.995   4.265  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.462   1.067   1.853  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.487   2.185   1.716  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.333   1.162   0.824  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.796  -0.208   0.371  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.755  -0.843  -0.644  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.851  -1.631  -1.583  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.542  -1.930  -2.934  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.895  -2.604  -2.794  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.049  -3.290  -4.137  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.964  -4.498  -4.079  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.621  -3.651  -4.446  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.244  -4.485  -5.251  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.779  -2.875  -3.699  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.352  -0.755  -1.665  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.447  -1.422  -2.380  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.869  -0.880  -2.248  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.972   0.633  -2.219  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.728   1.212  -0.824  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.271   1.198  -0.306  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.524   2.063  -1.190  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.602  -0.232  -0.309  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.286  -1.201   0.476  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.546  -1.676   1.508  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.925  -2.504   2.315  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.684  -1.101   1.500  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.894   4.052   2.990  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.196   2.948   3.486  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.578   4.547   2.830  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.026   2.945   1.123  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.615   3.874   0.619  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.638   1.080   1.835  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.570   3.058   1.441  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.964   0.095   1.820  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.029   3.175   1.812  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.251   2.104   2.497  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.989   2.132   0.745  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.668   1.711  -0.065  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.294  -0.074  -1.212  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.491  -1.495  -0.161  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.575  -2.584  -1.109  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.628  -1.009  -3.527  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.703  -1.897  -2.585  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.873  -3.346  -1.985  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.392  -2.578  -4.897  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.583  -5.258  -3.387  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.044  -4.968  -5.065  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.969  -4.211  -3.756  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.490  -2.487  -2.114  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.203  -1.380  -3.448  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.371  -1.309  -1.374  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.438  -1.246  -3.114  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.997   0.902  -2.506  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.318   1.091  -2.969  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.063   2.254  -0.898  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.388   0.715  -0.101  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.407   1.559  -2.021  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.224  -1.545   0.342  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1   36   37                                             
CONECT    3   26    4    2   38                                             
CONECT    4    3   10    5   39                                             
CONECT    5    6    4                                                       
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8   10    6    9   40                                             
CONECT    9    8   41   42   43                                             
CONECT   10   11    4    8   44                                             
CONECT   11   12   32   28   10                                             
CONECT   12   11   13   45   46                                             
CONECT   13   47   14   21   12                                             
CONECT   14   20   15   13   48                                             
CONECT   15   16   14   49   50                                             
CONECT   16   18   15   17   51                                             
CONECT   17   16   52   53   54                                             
CONECT   18   20   16   19                                                  
CONECT   19   18                                                            
CONECT   20   14   18                                                       
CONECT   21   28   22   13                                                  
CONECT   22   23   21   55   56                                             
CONECT   23   22   24   57   58                                             
CONECT   24   23   25   59   60                                             
CONECT   25   26   24   61   62                                             
CONECT   26   28    3   25   27                                             
CONECT   27   26   63                                                       
CONECT   28   29   26   21   11                                             
CONECT   29   28   30   64                                                  
CONECT   30   32   31   29                                                  
CONECT   31   30                                                            
CONECT   32   11   30                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

RDKit          3D

64 69  0  0  0  0  0  0  0  0999 V2000
    1.8977    3.6941    2.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    3.1189    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    1.7957    1.1413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2989    1.9997    1.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4611    1.6745    2.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    1.2130    3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    0.9947    4.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    1.0666    1.8535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4873    2.1846    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    1.1618    0.8244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7960   -0.2076    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7548   -0.8429   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -1.6312   -1.5835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5424   -1.9296   -2.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8949   -2.6044   -2.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -3.2897   -4.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9636   -4.4981   -4.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -3.6507   -4.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -4.4849   -5.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -2.8751   -3.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -0.7545   -1.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -1.4224   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -0.8797   -2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    0.6332   -2.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    1.2115   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.1983   -0.3056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5244    2.0632   -1.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -0.2318   -0.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2862   -1.2012    0.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -1.6764    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -2.5038    2.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -1.1006    1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    4.0520    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.9476    3.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    4.5474    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    2.9447    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    3.8744    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    1.0802    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    3.0581    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    0.0948    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    3.1750    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    2.1041    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    2.1317    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    1.7112   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.0743   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -1.4949   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -2.5837   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.0090   -3.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.8973   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -3.3463   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -2.5781   -4.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -5.2581   -3.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -4.9683   -5.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -4.2109   -3.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -2.4871   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.3801   -3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -1.3085   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -1.2457   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    0.9024   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    1.0910   -2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    2.2536   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.7153   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    1.5587   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -1.5447    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 32  1  1
 14 20  1  0
 28 29  1  1
 32 30  1  0
 22 23  1  0
 30 31  2  0
 29 30  1  0
 24 23  1  0
 13 47  1  1
 26 28  1  0
 28 21  1  0
 21 22  1  0
 20 18  1  0
 18 16  1  0
 26  3  1  0
 28 11  1  0
 11 10  1  0
  4  3  1  0
  4 10  1  0
 16 15  1  0
 15 14  1  0
 13 14  1  0
 26 25  1  0
 26 27  1  6
 10  8  1  0
  8  6  1  0
  6  5  1  0
  5  4  1  0
 25 24  1  0
  3  2  1  0
 14 48  1  6
  4 39  1  1
 21 13  1  0
 10 44  1  6
 18 19  2  0
  8  9  1  0
 13 12  1  0
  2  1  1  0
 16 17  1  0
  6  7  2  0
 25 61  1  0
 25 62  1  0
 22 55  1  0
 22 56  1  0
 24 59  1  0
 24 60  1  0
 23 57  1  0
 23 58  1  0
 12 45  1  0
 12 46  1  0
 16 51  1  6
 15 49  1  0
 15 50  1  0
 27 63  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 29 64  1  0
  3 38  1  1
  8 40  1  1
  2 36  1  0
  2 37  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂N₂O₇

Average Mass

448.5160 Da

Monoisotopic Mass

448.22095 Da

IUPAC Name

(1S,2S,3S,6S,7S,8S,14S,19S)-7-ethyl-8-hydroxy-3-methyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.0^{1,14}.0^{2,6}.0^{8,14}]nonadecane-4,16-dione

Traditional Name

(1S,2S,3S,6S,7S,8S,14S,19S)-7-ethyl-8-hydroxy-3-methyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.0^{1,14}.0^{2,6}.0^{8,14}]nonadecane-4,16-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])C([H])([H])C([H])([H])C([H])([H])N3[C@@]([H])(C([H])([H])[C@]4(OC(=O)N([H])[C@@]134)[C@@]1([H])[C@@]([H])(C(=O)O[C@@]1([H])[C@]2([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C23H32N2O7/c1-4-13-17-16(12(3)19(27)31-17)22-10-14(15-9-11(2)18(26)30-15)25-8-6-5-7-21(13,29)23(22,25)24-20(28)32-22/h11-17,29H,4-10H2,1-3H3,(H,24,28)/t11-,12-,13-,14-,15-,16-,17-,21-,22-,23-/m0/s1

InChI Key

TYMLBEBZOQMYSE-KCFNXRIHSA-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	0.99	ALOGPS
logP	1.93	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	7.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.4 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	109.09 m³·mol⁻¹	ChemAxon
Polarizability	46.53 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

102415588

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 D (NP0040201)

MOL for NP0040201 (stemoxazolidinone D)

3D MOL for NP0040201 (stemoxazolidinone D)

3D SDF for NP0040201 (stemoxazolidinone D)

3D-SDF for NP0040201 (stemoxazolidinone D)

PDB for NP0040201 (stemoxazolidinone D)

3D PDB for NP0040201 (stemoxazolidinone D)

SMILES for NP0040201 (stemoxazolidinone D)

INCHI for NP0040201 (stemoxazolidinone D)

Structure for NP0040201 (stemoxazolidinone D)

3D Structure for NP0040201 (stemoxazolidinone D)