NP-MRD: Showing NP-Card for (4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene (NP0148007)

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Record Information

Version

2.0

Created at

2022-09-02 03:42:12 UTC

Updated at

2022-09-02 03:42:12 UTC

NP-MRD ID

NP0148007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene

Description

CHEMBL503355 belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. (4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene is found in Stelletta clavosa. Based on a literature review very few articles have been published on CHEMBL503355.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205422D          

 54 53  0  0  1  0            999 V2000
   -0.1866   14.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   14.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   14.6515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6616   15.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   14.7690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0857   15.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   14.8864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5098   15.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   15.0039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9339   15.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   15.1213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3580   15.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1040   15.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.2923   15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4754   13.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 22 35  1  1  0  0  0
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 37 38  1  0  0  0  0
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 47 48  1  0  0  0  0
  8 49  1  1  0  0  0
 49 50  1  0  0  0  0
  6 51  1  1  0  0  0
 51 52  1  0  0  0  0
  4 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

138137  0  0  0  0  0  0  0  0999 V2000
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    1.6197   -4.8347   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -5.4898   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -5.9876    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5148   -1.6362    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -2.8633    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8925   -0.8020   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0130    1.0680   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7148    0.9836   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0071    2.8896    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 27  2  0
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 36110  1  0
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 26 91  1  0
 26 92  1  0
 26 93  1  0
M  END


  Mrv1652309022205422D          

 54 53  0  0  1  0            999 V2000
   -0.1866   14.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   14.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   14.6515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6616   15.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   14.7690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0857   15.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   14.8864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5098   15.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   15.0039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9339   15.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   15.1213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3580   15.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1040   15.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7821   15.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281   15.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2062   15.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9522   15.4737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6303   15.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3763   15.5912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0545   16.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004   15.7086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4786   16.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245   15.8261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2923   15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6142   14.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9027   16.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8349   17.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6486   15.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3268   16.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0727   16.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7509   16.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968   16.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1750   16.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8682   14.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1901   14.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4441   14.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7660   14.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200   14.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3419   14.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5959   14.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9178   14.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718   14.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4937   13.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   14.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0696   13.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   14.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   13.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995   14.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   13.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   13.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   13.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   13.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   13.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  1  0  0  0
 35 36  1  0  0  0  0
 20 37  1  1  0  0  0
 37 38  1  0  0  0  0
 18 39  1  1  0  0  0
 39 40  1  0  0  0  0
 16 41  1  1  0  0  0
 41 42  1  0  0  0  0
 14 43  1  1  0  0  0
 43 44  1  0  0  0  0
 12 45  1  1  0  0  0
 45 46  1  0  0  0  0
 10 47  1  1  0  0  0
 47 48  1  0  0  0  0
  8 49  1  1  0  0  0
 49 50  1  0  0  0  0
  6 51  1  1  0  0  0
 51 52  1  0  0  0  0
  4 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C(/C)[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CC=C)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H84O11/c1-15-17-18-19-21-32(3)43(54-14)31-42(53-13)30-41(52-12)29-40(51-11)28-39(50-10)27-38(49-9)26-37(48-8)25-36(47-7)24-35(46-6)23-34(45-5)22-33(44-4)20-16-2/h16,21,33-43H,2,15,17-20,22-31H2,1,3-14H3/b32-21+/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

> <INCHI_KEY>
VMYSOVMACOCRAY-RGBOZMJCSA-N

> <FORMULA>
C43H84O11

> <MOLECULAR_WEIGHT>
777.134

> <EXACT_MASS>
776.601363525

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
91.07950601772389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,6S,8S,10S,12S,14S,16S,18S,20S,22S,24S,25E)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.0712612896666664

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.220861054427887

> <JCHEM_POLAR_SURFACE_AREA>
101.53000000000003

> <JCHEM_REFRACTIVITY>
219.91359999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,6S,8S,10S,12S,14S,16S,18S,20S,22S,24S,25E)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.348  27.788   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.044  27.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  28.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.702  27.349   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.968  28.227   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.361  27.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.627  28.446   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.019  27.788   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.285  28.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.677  28.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.943  28.884   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.336  28.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.602  29.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.994  28.446   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.260  29.323   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.652  28.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.918  29.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.311  28.884   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.577  29.761   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.969  29.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.235  29.981   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.627  29.323   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.893  30.200   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.286  29.542   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      30.412  28.007   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      29.146  27.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.552  30.419   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.425  31.954   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.944  29.761   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.210  30.638   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.602  29.981   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.868  30.858   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.261  30.200   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.527  31.077   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      27.754  27.788   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      26.488  26.911   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      25.096  27.569   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      23.830  26.692   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.437  27.349   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      21.171  26.472   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.779  27.130   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.513  26.253   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.121  26.911   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.855  26.034   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.462  26.692   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.197  25.815   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.804  26.472   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.538  25.595   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.146  26.253   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.880  25.376   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.487  26.034   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.222  25.157   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.829  25.815   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.563  24.938   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   47                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   22   36                                                       
CONECT   36   35                                                            
CONECT   37   20   38                                                       
CONECT   38   37                                                            
CONECT   39   18   40                                                       
CONECT   40   39                                                            
CONECT   41   16   42                                                       
CONECT   42   41                                                            
CONECT   43   14   44                                                       
CONECT   44   43                                                            
CONECT   45   12   46                                                       
CONECT   46   45                                                            
CONECT   47   10   48                                                       
CONECT   48   47                                                            
CONECT   49    8   50                                                       
CONECT   50   49                                                            
CONECT   51    6   52                                                       
CONECT   52   51                                                            
CONECT   53    4   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₈₄O₁₁

Average Mass

777.1340 Da

Monoisotopic Mass

776.60136 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC\C=C(/C)[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CC=C)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC

InChI Identifier

InChI=1S/C43H84O11/c1-15-17-18-19-21-32(3)43(54-14)31-42(53-13)30-41(52-12)29-40(51-11)28-39(50-10)27-38(49-9)26-37(48-8)25-36(47-7)24-35(46-6)23-34(45-5)22-33(44-4)20-16-2/h16,21,33-43H,2,15,17-20,22-31H2,1,3-14H3/b32-21+/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

InChI Key

VMYSOVMACOCRAY-RGBOZMJCSA-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

Species Name	Source	Reference
Stelletta clavosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.7	ALOGPS
logS	-7.2	ALOGPS

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

9193361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11018177

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene (NP0148007)

MOL for NP0148007 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene)

3D MOL for NP0148007 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene)

3D SDF for NP0148007 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene)

3D-SDF for NP0148007 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene)

PDB for NP0148007 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene)

3D PDB for NP0148007 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene)

SMILES for NP0148007 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene)

INCHI for NP0148007 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene)

Structure for NP0148007 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene)

3D Structure for NP0148007 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,24s,25e)-4,6,8,10,12,14,16,18,20,22,24-undecamethoxy-25-methylhentriaconta-1,25-diene)