NP-MRD: Showing NP-Card for [3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+ (NP0034709)

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Record Information

Version

2.0

Created at

2021-06-20 18:21:41 UTC

Updated at

2021-06-30 00:05:16 UTC

NP-MRD ID

NP0034709

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+

Provided By

JEOL Database JEOL Logo

Description

[3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+ is found in Plakortis sp. [3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+ was first documented in 2009 (Manzo, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120213D          

 73 74  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
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 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
  7 37  1  0
  5 35  1  0
  5 36  1  0
 14 44  1  0
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 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END


  Mrv1652306202120213D          

 73 74  0  0  0  0            999 V2000
   -7.2824   -0.8714   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664   -0.2252   -2.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8963   -1.4514   -3.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -1.2878   -2.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034709

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(OO[C@@](C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O5/c1-21(14-10-7-5-6-8-11-15-23-16-12-9-13-17-23)18-25(3)19-22(2)26(28,31-30-25)20-24(27)29-4/h9,12-13,16-17,21-22,28H,5-8,10-11,14-15,18-20H2,1-4H3/t21-,22+,25-,26-/m0/s1

> <INCHI_KEY>
HSOZFFZZJNQVGR-DDOAZUFRSA-N

> <FORMULA>
C26H42O5

> <MOLECULAR_WEIGHT>
434.617

> <EXACT_MASS>
434.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
49.41485634644474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(3S,4R,6S)-3-hydroxy-4,6-dimethyl-6-[(2S)-2-methyl-10-phenyldecyl]-1,2-dioxan-3-yl]acetate

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
7.337726862333333

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.784303957172968

> <JCHEM_PKA_STRONGEST_BASIC>
-4.642745449132543

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
122.48580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(3S,4R,6S)-3-hydroxy-4,6-dimethyl-6-[(2S)-2-methyl-10-phenyldecyl]-1,2-dioxan-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
   -7.2824   -0.8714   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664   -0.2252   -2.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6718   -1.3308   -1.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    0.1524   -3.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.0080   -3.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0779    0.7373   -4.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8118    2.5138    4.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    3.2112    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    0.4364    4.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    1.8719    5.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    3.1085    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    2.6549    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1411    0.4011    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -1.3908    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -0.9572    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.8630   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.2981   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -0.0909   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    2.5841   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    2.2462   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    2.1904   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 29  1  0
 10 12  1  6
 10 11  1  0
 13 12  1  0
 15 13  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 30 31  1  0
  6  7  1  6
  6  5  1  0
  5  3  1  0
  2  3  1  0
 13 14  1  0
  3  4  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 29 30  1  0
  2  1  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  1
 12 41  1  0
 12 42  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 13 43  1  1
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
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 31 71  1  0
 31 72  1  0
 31 73  1  0
  7 37  1  0
  5 35  1  0
  5 36  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
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  C   UNK     0      -7.282  -0.871  -1.735  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.366  -0.225  -2.620  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.058  -0.563  -2.417  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.672  -1.331  -1.549  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.206   0.152  -3.431  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.702  -0.008  -3.225  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.078   0.737  -4.277  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.357  -1.390  -3.389  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.896  -1.451  -3.534  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.313  -1.288  -2.220  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.834  -2.373  -1.268  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.216  -1.439  -2.446  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.106  -1.293  -1.186  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.614  -2.664  -0.727  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.280  -0.334  -1.480  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.177   0.006  -0.281  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.454   0.570   0.947  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.681   1.859   0.657  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.996   2.445   1.895  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.842   1.577   2.406  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.095   2.264   3.553  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.001   1.382   4.163  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.155   1.109   3.230  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.080   2.119   2.929  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.151   1.866   2.071  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.309   0.603   1.507  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.394  -0.408   1.795  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.321  -0.157   2.652  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.652   0.142  -1.743  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.155   0.470  -1.860  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.387   1.958  -1.592  0.00  0.00           C+0
HETATM   32  H   UNK     0      -7.228  -1.958  -1.852  0.00  0.00           H+0
HETATM   33  H   UNK     0      -8.293  -0.546  -1.996  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.082  -0.582  -0.699  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.474   1.215  -3.432  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.477  -0.251  -4.416  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.284   0.205  -4.475  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.924  -2.352  -1.168  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.586  -3.370  -1.650  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.415  -2.269  -0.262  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.408  -2.405  -2.934  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.511  -0.699  -3.204  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.511  -0.870  -0.372  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.297  -3.100  -1.464  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.787  -3.365  -0.580  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.147  -2.590   0.226  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.885   0.602  -1.893  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.911  -0.766  -2.268  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.930   0.732  -0.613  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.736  -0.888   0.021  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.204   0.772   1.722  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.789  -0.195   1.359  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.377   2.607   0.258  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.923   1.689  -0.116  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.733   2.595   2.692  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.606   3.437   1.632  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.226   0.612   2.756  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.151   1.374   1.580  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.812   2.514   4.345  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.331   3.211   3.201  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.564   0.436   4.509  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.397   1.872   5.062  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.971   3.108   3.367  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.864   2.655   1.847  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.141   0.401   0.839  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.517  -1.391   1.345  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.616  -0.957   2.866  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.096   0.863  -2.358  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.328   0.298  -0.708  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.648  -0.091  -1.061  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.928   2.584  -2.363  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.956   2.246  -0.627  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.456   2.190  -1.553  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   35   36                                             
CONECT    6   30    8    7    5                                             
CONECT    7    6   37                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   29   12   11                                             
CONECT   11   10   38   39   40                                             
CONECT   12   10   13   41   42                                             
CONECT   13   12   15   14   43                                             
CONECT   14   13   44   45   46                                             
CONECT   15   13   16   47   48                                             
CONECT   16   15   17   49   50                                             
CONECT   17   16   18   51   52                                             
CONECT   18   17   19   53   54                                             
CONECT   19   18   20   55   56                                             
CONECT   20   19   21   57   58                                             
CONECT   21   20   22   59   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   28                                                  
CONECT   24   23   25   63                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   65                                                  
CONECT   27   26   28   66                                                  
CONECT   28   27   23   67                                                  
CONECT   29   10   30   68   69                                             
CONECT   30    6   31   29   70                                             
CONECT   31   30   71   72   73                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

RDKit          3D

73 74  0  0  0  0  0  0  0  0999 V2000
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   -2.7020   -0.0080   -3.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0779    0.7373   -4.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8963   -1.4514   -3.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -1.2878   -2.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8343   -2.3733   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -1.4386   -2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6144   -2.6640   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3874    1.9576   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2278   -1.9582   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4153   -2.2692   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -2.4046   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5113   -0.8704   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8853    0.6022   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9715    3.1085    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    2.6549    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1411    0.4011    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -1.3908    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -0.9572    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.8630   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.2981   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -0.0909   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    2.5841   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    2.2462   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    2.1904   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 29  1  0
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 13 12  1  0
 15 13  1  0
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 17 16  1  0
 18 17  1  0
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  6  7  1  6
  6  5  1  0
  5  3  1  0
  2  3  1  0
 13 14  1  0
  3  4  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
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 28 23  1  0
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  2  1  1  0
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 12 41  1  0
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 31 71  1  0
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 31 73  1  0
  7 37  1  0
  5 35  1  0
  5 36  1  0
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 28 67  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O₅

Average Mass

434.6170 Da

Monoisotopic Mass

434.30322 Da

IUPAC Name

methyl 2-[(3S,4R,6S)-3-hydroxy-4,6-dimethyl-6-[(2S)-2-methyl-10-phenyldecyl]-1,2-dioxan-3-yl]acetate

Traditional Name

methyl [(3S,4R,6S)-3-hydroxy-4,6-dimethyl-6-[(2S)-2-methyl-10-phenyldecyl]-1,2-dioxan-3-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(OO[C@@](C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C26H42O5/c1-21(14-10-7-5-6-8-11-15-23-16-12-9-13-17-23)18-25(3)19-22(2)26(28,31-30-25)20-24(27)29-4/h9,12-13,16-17,21-22,28H,5-8,10-11,14-15,18-20H2,1-4H3/t21-,22+,25-,26-/m0/s1

InChI Key

HSOZFFZZJNQVGR-DDOAZUFRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Plakortis sp.	JEOL database	Manzo, E., et al, J. Nat. Prod. 72, 1547 (2009)

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	6.4	ALOGPS
logP	7.34	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	10.78	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	122.49 m³·mol⁻¹	ChemAxon
Polarizability	49.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Manzo, E., et al. (2009). Manzo, E., et al, J. Nat. Prod. 72, 1547 (2009). J. Nat. Prod..

Showing NP-Card for [3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+ (NP0034709)

MOL for NP0034709 ([3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+)

3D MOL for NP0034709 ([3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+)

3D SDF for NP0034709 ([3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+)

3D-SDF for NP0034709 ([3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+)

PDB for NP0034709 ([3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+)

3D PDB for NP0034709 ([3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+)

SMILES for NP0034709 ([3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+)

INCHI for NP0034709 ([3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+)

Structure for NP0034709 ([3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+)

3D Structure for NP0034709 ([3alpha-hydroxy-4alpha,6beta-dimethyl-6alpha-(2-methyl-10-phenyl-decyl)-[+)