NP-MRD: Showing NP-Card for (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran. (NP0332407)

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Record Information

Version

2.0

Created at

2024-01-23 00:16:21 UTC

Updated at

2024-09-03 04:19:05 UTC

NP-MRD ID

NP0332407

Natural Product DOI

https://doi.org/10.57994/1626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.

Description

(1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran. Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232400162D          

113117  0  0  1  0            999 V2000
    1.1769    2.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3802    1.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 01232400162D          

113117  0  0  1  0            999 V2000
    1.1769    2.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1379    1.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1023    3.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7235    3.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7535    3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2065    3.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4085    0.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3705   -1.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7302   -0.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9674   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -2.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4264    1.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0469    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    1.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4957    2.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7555    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6469    0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    0.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0341    0.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6209   -0.0571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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103108  1  0  0  0  0
103109  1  0  0  0  0
109110  1  0  0  0  0
109111  1  0  0  0  0
109112  1  0  0  0  0
102113  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])C([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H54N2O15/c1-12-22(4)37(50)58-35-32(57-39(52)27-14-16-30(48)44(11)19-27)31-34(55-25(7)46)42(59-40(31,8)9)23(5)17-28(56-38(51)26-13-15-29(47)43(10)18-26)33(54-24(6)45)41(35,42)20-53-36(49)21(2)3/h13-16,18-19,21-23,28,31-35H,12,17,20H2,1-11H3/t22-,23?,28-,31+,32+,33-,34+,35+,41-,42+/m0/s1

> <INCHI_KEY>
HDNFKWOIOAMTET-UVPOIIEDSA-N

> <FORMULA>
C42H54N2O15

> <MOLECULAR_WEIGHT>
826.893

> <EXACT_MASS>
826.352419047

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
85.62759101168457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5R,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-7-{[(2S)-2-methylbutanoyl]oxy}-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <JCHEM_LOGP>
3.138170180999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0423760104317004

> <JCHEM_POLAR_SURFACE_AREA>
207.64999999999995

> <JCHEM_REFRACTIVITY>
205.4634000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxopyridine-3-carbonyloxy)-7-{[(2S)-2-methylbutanoyl]oxy}-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-24         0                                  
HETATM    1  O   UNK     0       2.197   4.218   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.201   2.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.744   2.984   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       1.842   4.063   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0       0.408   4.487   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0      -0.710   3.493   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0       2.439   0.950   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.911  -0.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.681   0.158   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.439   1.588   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.034   1.662   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.559   1.881   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0       3.459   3.616   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.177   5.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.835   7.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.366   7.584   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       6.672   6.767   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       6.477   8.651   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.602   8.920   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.855   6.000   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       3.310   8.715   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       1.920   9.377   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.895   8.106   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       3.873  10.195   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.345  10.649   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.753  11.731   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.349  10.414   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0       2.125   6.772   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       1.831   0.099   0.000  0.00  0.00           H+0
HETATM   30  O   UNK     0      -0.257   2.180   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.920   2.767   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.903   4.503   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.416   4.790   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -4.420   3.623   0.000  0.00  0.00           H+0
HETATM   35  N   UNK     0      -3.924   6.243   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -5.437   6.530   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.151   8.043   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.951   6.816   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.724   5.017   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      -2.920   7.411   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.407   7.124   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -0.402   8.292   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      -0.898   5.671   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.385   6.522   0.000  0.00  0.00           H+0
HETATM   45  O   UNK     0      -3.428   8.864   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -3.273   1.829   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      -0.763   0.695   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0       0.320  -1.417   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.554  -2.847   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      -1.868  -2.044   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.358  -4.161   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.760  -3.650   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0      -1.296  -1.101   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      -0.335   0.103   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.919   0.308   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.833  -1.001   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.375   0.006   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0       3.041  -1.217   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.721  -2.253   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.055  -2.444   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.704  -4.030   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0       2.360  -4.781   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.111  -5.515   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.244  -3.992   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.558  -2.805   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0       5.606  -2.302   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0       4.714  -1.046   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.534  -3.531   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0       6.248  -0.893   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       7.023  -2.396   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       8.527  -3.025   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.253  -2.305   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.003  -3.650   0.000  0.00  0.00           C+0
HETATM   74  H   UNK     0      10.214  -4.972   0.000  0.00  0.00           H+0
HETATM   75  C   UNK     0      12.543  -3.672   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0      13.294  -5.017   0.000  0.00  0.00           H+0
HETATM   77  C   UNK     0      11.042  -0.983   0.000  0.00  0.00           C+0
HETATM   78  H   UNK     0      11.645   0.435   0.000  0.00  0.00           H+0
HETATM   79  N   UNK     0      12.582  -1.005   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      13.372   0.317   0.000  0.00  0.00           C+0
HETATM   81  H   UNK     0      14.430  -0.802   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.736   1.031   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      13.055   1.824   0.000  0.00  0.00           H+0
HETATM   84  C   UNK     0      13.333  -2.350   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      14.873  -2.372   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       8.123  -4.657   0.000  0.00  0.00           O+0
HETATM   87  H   UNK     0       7.778  -1.067   0.000  0.00  0.00           H+0
HETATM   88  C   UNK     0       5.363   0.374   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       6.396   2.231   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       7.749   3.478   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       9.421   3.626   0.000  0.00  0.00           C+0
HETATM   92  H   UNK     0       9.159   2.108   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.821   2.984   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.400   4.814   0.000  0.00  0.00           H+0
HETATM   95  O   UNK     0       8.392   5.059   0.000  0.00  0.00           O+0
HETATM   96  H   UNK     0       4.105  -0.515   0.000  0.00  0.00           H+0
HETATM   97  C   UNK     0       3.812   0.238   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       5.144   1.385   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0       5.228   2.923   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.604   1.379   0.000  0.00  0.00           H+0
HETATM  101  O   UNK     0       6.808   1.179   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0       8.300   0.611   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       9.839   0.231   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      10.918   1.397   0.000  0.00  0.00           C+0
HETATM  105  H   UNK     0      12.396   0.964   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.362   1.931   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      11.759   2.687   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.397   1.706   0.000  0.00  0.00           H+0
HETATM  109  C   UNK     0       9.463  -1.399   0.000  0.00  0.00           C+0
HETATM  110  H   UNK     0       8.222  -2.310   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.294  -2.929   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.626  -0.107   0.000  0.00  0.00           H+0
HETATM  113  O   UNK     0       6.889  -0.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   57   58                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   29   30                                             
CONECT   11   10   12   13   97                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   20   21                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   15   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   14                                                            
CONECT   29   10                                                            
CONECT   30   10   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33   43                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   35   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   32   44                                                  
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   31                                                            
CONECT   47    9                                                            
CONECT   48    9   49   53   59                                             
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   48   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53                                                            
CONECT   57    8                                                            
CONECT   58    8   59   60   97                                             
CONECT   59   58   48                                                       
CONECT   60   58   61   65   66                                             
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61                                                            
CONECT   65   60                                                            
CONECT   66   60   67   68   69                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   66   70   87   88                                             
CONECT   70   69   71                                                       
CONECT   71   70   72   86                                                  
CONECT   72   71   73   77                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   84                                                  
CONECT   76   75                                                            
CONECT   77   72   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   84                                                  
CONECT   80   79   81   82   83                                             
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   80                                                            
CONECT   84   79   75   85                                                  
CONECT   85   84                                                            
CONECT   86   71                                                            
CONECT   87   69                                                            
CONECT   88   69   89   96   97                                             
CONECT   89   88   90                                                       
CONECT   90   89   91   95                                                  
CONECT   91   90   92   93   94                                             
CONECT   92   91                                                            
CONECT   93   91                                                            
CONECT   94   91                                                            
CONECT   95   90                                                            
CONECT   96   88                                                            
CONECT   97   88   58   11   98                                             
CONECT   98   97   99  100  101                                             
CONECT   99   98                                                            
CONECT  100   98                                                            
CONECT  101   98  102                                                       
CONECT  102  101  103  113                                                  
CONECT  103  102  104  108  109                                             
CONECT  104  103  105  106  107                                             
CONECT  105  104                                                            
CONECT  106  104                                                            
CONECT  107  104                                                            
CONECT  108  103                                                            
CONECT  109  103  110  111  112                                             
CONECT  110  109                                                            
CONECT  111  109                                                            
CONECT  112  109                                                            
CONECT  113  102                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  234    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₄N₂O₁₅

Average Mass

826.8930 Da

Monoisotopic Mass

826.35242 Da

IUPAC Name

(1S,4S,5R,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-7-{[(2S)-2-methylbutanoyl]oxy}-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Traditional Name

(1S,4S,5R,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxopyridine-3-carbonyloxy)-7-{[(2S)-2-methylbutanoyl]oxy}-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxopyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])C([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C42H54N2O15/c1-12-22(4)37(50)58-35-32(57-39(52)27-14-16-30(48)44(11)19-27)31-34(55-25(7)46)42(59-40(31,8)9)23(5)17-28(56-38(51)26-13-15-29(47)43(10)18-26)33(54-24(6)45)41(35,42)20-53-36(49)21(2)3/h13-16,18-19,21-23,28,31-35H,12,17,20H2,1-11H3/t22-,23?,28-,31+,32+,33-,34+,35+,41-,42+/m0/s1

InChI Key

HDNFKWOIOAMTET-UVPOIIEDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Farsesane sesquiterpenoid
Sesquiterpenoid
Elemane sesquiterpenoid
Agarofuran
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Dihydropyridinecarboxylic acid derivative
Methylpyridine
Oxepane
Fatty acid ester
Dihydropyridine
Fatty acyl
Pyridine
N-acyl-amine
Monosaccharide
Hydropyridine
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	207.65 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	205.46 m³·mol⁻¹	ChemAxon
Polarizability	85.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran. (NP0332407)

MOL for NP0332407 ((1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.)

3D MOL for NP0332407 ((1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.)

3D SDF for NP0332407 ((1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.)

3D-SDF for NP0332407 ((1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.)

PDB for NP0332407 ((1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.)

3D PDB for NP0332407 ((1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.)

SMILES for NP0332407 ((1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.)

INCHI for NP0332407 ((1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.)

Structure for NP0332407 ((1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.)

3D Structure for NP0332407 ((1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β-diacetoxy- 2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-15-iso-butanoyloxy- 9α-(2-methylbutanoyloxy)-dihydro-β-agarofuran.)