NP-MRD: Showing NP-Card for (3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one (NP0208407)

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Record Information

Version

2.0

Created at

2022-09-05 05:24:21 UTC

Updated at

2022-09-05 05:24:21 UTC

NP-MRD ID

NP0208407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207242D          

 53 54  0  0  0  0            999 V2000
   18.8029    0.2608    0.0000 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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    3.3900   -2.2725    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837   -3.0250    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -1.9031   -2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    0.4099   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.4925    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116   -0.1950   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1583    1.2219   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -0.4898   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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 11 12  1  0
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 17 18  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
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 49 50  2  0
 50 51  1  0
 51 52  1  0
 26 53  1  0
 51  5  1  0
 53 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
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  3 59  1  6
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  4 62  1  0
  5 63  1  1
 10 64  1  0
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 18 74  1  0
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 21 78  1  6
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 24 82  1  0
 25 83  1  0
 25 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  1
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  1
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  1
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  6
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  6
 42105  1  0
 43106  1  0
 43107  1  0
 44108  1  6
 45109  1  0
 46110  1  0
 46111  1  0
 47112  1  1
 48113  1  0
 49114  1  0
 50115  1  0
 51116  1  1
 52117  1  0
 52118  1  0
 52119  1  0
M  END


  Mrv1652309052207242D          

 53 54  0  0  0  0            999 V2000
   18.8029    0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0398    0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9297    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5828    1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1666    1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7840    0.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2736    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8720   -0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6528   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1676   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289   -1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212   -0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2656   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6673    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1835    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963    2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    3.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252    4.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501    4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475    4.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8962    5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    5.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    6.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7892    6.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4100    7.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9262    7.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200    7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952    7.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855    8.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7091    7.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5339    7.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6266    8.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3416    7.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1047    7.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4873    8.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7972    6.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3955    6.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    6.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8793    5.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2320    4.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0072    5.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4417    4.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011    3.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4084    2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2161    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480    3.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC(=O)\C(C)=C/C=C\C=C/C=C\C=C/CC2CC(O)CC(O)(CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C/C1C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O12/c1-5-27(2)39-28(3)16-17-30(42)18-31(43)19-32(44)20-33(45)21-34(46)22-35(47)23-36(48)25-41(51)26-37(49)24-38(53-41)15-13-11-9-7-6-8-10-12-14-29(4)40(50)52-39/h6-14,16-17,27-28,30-39,42-49,51H,5,15,18-26H2,1-4H3/b8-6-,9-7-,12-10-,13-11-,17-16-,29-14-

> <INCHI_KEY>
BLRXJQQJGXYZNW-JTJHLJHPSA-N

> <FORMULA>
C41H66O12

> <MOLECULAR_WEIGHT>
750.967

> <EXACT_MASS>
750.455427565

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
85.00244277339382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11E,17E)-15-(butan-2-yl)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

> <JCHEM_LOGP>
1.8881731176666692

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.201133803398672

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.891892142662195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7576731275341375

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
209.73810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11E,17E)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      35.099   0.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.674   1.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.469   2.598   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.688   3.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.044   3.184   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      31.330   1.819   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      30.377   0.609   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      31.494  -0.451   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      29.219  -0.405   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.122  -1.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.893  -1.189   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.446  -1.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.927  -1.968   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.387  -1.937   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.880  -1.624   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.455  -1.038   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.162  -0.201   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.046   0.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.143   2.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.484   3.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.093   4.988   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.553   5.019   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.810   6.368   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.271   6.399   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.607   7.686   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.147   7.655   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.209   8.876   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.606   9.527   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.320  10.891   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.028  11.728   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.273  12.101   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.432  13.115   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.529  14.363   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.757  13.899   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.204  14.426   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.813  15.916   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.724  14.679   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.263  14.647   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      25.436  16.178   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      26.771  14.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.195  13.749   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      28.910  15.113   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      29.488  12.912   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.605  11.851   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      31.764  12.866   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      31.508  10.604   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.166   9.212   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      33.613   9.739   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      32.558   7.722   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.669   6.186   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.496   4.656   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.003   4.342   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.890   6.306   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   53                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   53                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
CONECT   53   26   21                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₆O₁₂

Average Mass

750.9670 Da

Monoisotopic Mass

750.45543 Da

IUPAC Name

(3E,5E,7E,9E,11E,17E)-15-(butan-2-yl)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

Traditional Name

(3E,5E,7E,9E,11E,17E)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC(=O)\C(C)=C/C=C\C=C/C=C\C=C/CC2CC(O)CC(O)(CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C/C1C)O2

InChI Identifier

InChI=1S/C41H66O12/c1-5-27(2)39-28(3)16-17-30(42)18-31(43)19-32(44)20-33(45)21-34(46)22-35(47)23-36(48)25-41(51)26-37(49)24-38(53-41)15-13-11-9-7-6-8-10-12-14-29(4)40(50)52-39/h6-14,16-17,27-28,30-39,42-49,51H,5,15,18-26H2,1-4H3/b8-6-,9-7-,12-10-,13-11-,17-16-,29-14-

InChI Key

BLRXJQQJGXYZNW-JTJHLJHPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	1.89	ChemAxon
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	209.74 m³·mol⁻¹	ChemAxon
Polarizability	85 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

LOTUS database [Link]

Showing NP-Card for (3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one (NP0208407)

MOL for NP0208407 ((3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

3D MOL for NP0208407 ((3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

3D SDF for NP0208407 ((3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

3D-SDF for NP0208407 ((3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

PDB for NP0208407 ((3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

3D PDB for NP0208407 ((3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

SMILES for NP0208407 ((3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

INCHI for NP0208407 ((3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

Structure for NP0208407 ((3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

3D Structure for NP0208407 ((3e,5e,7e,9e,11e,17e)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(sec-butyl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)