NP-MRD: Showing NP-Card for n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid (NP0243722)

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Record Information

Version

2.0

Created at

2022-09-07 04:20:00 UTC

Updated at

2022-09-07 04:20:00 UTC

NP-MRD ID

NP0243722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid

Description

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-octahydro-1H-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review very few articles have been published on N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-octahydro-1H-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206202D          

 30 32  0  0  0  0            999 V2000
    3.2789    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    5.7750    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
  2  4  2  0  0  0  0
  4  5  1  4  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  4  0  0  0
  9 11  2  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
 13 15  1  0  0  0  0
 13 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  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  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
    4.7927    4.0237    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    2.5803    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    2.0909    1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    1.7832    0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    0.3761    0.4907 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8740   -0.3115   -0.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3228    0.5086   -1.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.5844   -0.9893 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4098   -2.4609   -1.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -2.2695   -0.0176 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2209   -2.8498    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -3.6642    1.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -1.5279    0.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.1657    0.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4568    0.4516    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.1080    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    0.3578   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -0.3534   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    0.2972   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -0.5124   -1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -0.8532   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -2.1464   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -1.2074   -2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826    0.2106   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    1.2667    0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3718    1.6130    1.5701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8515    1.7885    1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.4773    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.2379    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    0.9535    0.4371 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2193    4.6410    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371    4.4183    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    4.2566   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    1.4501    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.2333    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990   -0.5550    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.0448   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -1.4056   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -2.2205   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -3.1589   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -2.0639    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -3.4447    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   -4.5456    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -0.1018   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    1.7573    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.8763   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -0.5994   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -1.3197   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.3383   -2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -1.5105   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -0.0099   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -3.0144   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -2.3414   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -2.0317    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -2.1422   -2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982   -0.4246   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7664   -1.3131   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3827   -0.2967    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031    0.7148   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    2.2389   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    2.5551    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842    2.2132    2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466    2.5573    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336    0.8629    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    0.7057    3.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -0.4061    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7260    0.6863    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    1.9671    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
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 29 30  1  0
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 24 21  1  0
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  4  2  2  0
  2  1  1  0
  2  3  1  0
 25 26  1  0
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 19 30  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 26 61  1  1
 28 65  1  0
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 29 68  1  0
 30 69  1  1
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 22 52  1  0
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 22 54  1  0
 23 55  1  0
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 20 50  1  0
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 14 44  1  6
 10 40  1  6
 11 41  1  0
 11 42  1  0
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  8 38  1  6
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  6 36  1  1
  7 37  1  0
  5 35  1  1
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
M  END


  Mrv1652309072206202D          

 30 32  0  0  0  0            999 V2000
    3.2789    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    5.7750    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
  2  4  2  0  0  0  0
  4  5  1  4  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  4  0  0  0
  9 11  2  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
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C1CC(C)(C)CC2=C(C)COC1OC(CO)C(O)C(O)C1N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO6/c1-12-6-7-15-16(12)8-23(4,5)9-17(15)13(2)11-29-22-19(24-14(3)26)21(28)20(27)18(10-25)30-22/h12,15-16,18-22,25,27-28H,6-11H2,1-5H3,(H,24,26)

> <INCHI_KEY>
ZTCHPQNUISFMBP-UHFFFAOYSA-N

> <FORMULA>
C23H39NO6

> <MOLECULAR_WEIGHT>
425.566

> <EXACT_MASS>
425.27773798

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.26215809020829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-octahydro-1H-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid

> <JCHEM_LOGP>
2.145709940333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.902090696826406

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.808061274194271

> <JCHEM_PKA_STRONGEST_BASIC>
1.9039922352385523

> <JCHEM_POLAR_SURFACE_AREA>
111.74000000000002

> <JCHEM_REFRACTIVITY>
113.16689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1H-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.121  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.787  10.780   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.453  11.550   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.787   9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.453   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.787   6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.971   0.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.981  -1.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.120   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.786   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.548   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.881   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.786   8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.548   9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.120   9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.120  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   11   17                                                  
CONECT   23    6   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    5   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-octahydro-1H-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidate	Generator

Chemical Formula

C₂₃H₃₉NO₆

Average Mass

425.5660 Da

Monoisotopic Mass

425.27774 Da

IUPAC Name

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-octahydro-1H-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid

Traditional Name

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1H-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2C1CC(C)(C)CC2=C(C)COC1OC(CO)C(O)C(O)C1N=C(C)O

InChI Identifier

InChI=1S/C23H39NO6/c1-12-6-7-15-16(12)8-23(4,5)9-17(15)13(2)11-29-22-19(24-14(3)26)21(28)20(27)18(10-25)30-22/h12,15-16,18-22,25,27-28H,6-11H2,1-5H3,(H,24,26)

InChI Key

ZTCHPQNUISFMBP-UHFFFAOYSA-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

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

Brasilane sesquiterpenoid
Sesquiterpenoid
N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.15	ChemAxon
pKa (Strongest Acidic)	5.81	ChemAxon
pKa (Strongest Basic)	1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	111.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.17 m³·mol⁻¹	ChemAxon
Polarizability	47.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163008584

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid (NP0243722)

MOL for NP0243722 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid)

3D MOL for NP0243722 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid)

3D SDF for NP0243722 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid)

3D-SDF for NP0243722 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid)

PDB for NP0243722 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid)

3D PDB for NP0243722 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid)

SMILES for NP0243722 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid)

INCHI for NP0243722 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid)

Structure for NP0243722 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid)

3D Structure for NP0243722 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(1,6,6-trimethyl-hexahydro-1h-inden-4-ylidene)propoxy]oxan-3-yl]ethanimidic acid)