3D structure for 2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol (DB02042)

90255
  -OEChem-10051719473D

41 40  0     0  0  0  0  0  0999 V2000
   -0.4084    2.5208    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    1.5752   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.6514    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.1347    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -1.6655   -1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -3.2271    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    3.3747   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    2.9191   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    2.9158    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    1.9716    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    1.1009   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.3332   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.2823    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -1.6665    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -2.4909   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -3.2936    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -2.9359   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    3.3113   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    4.4098   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    3.5668   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    2.9652    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    3.9415    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    2.8671   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    1.9879    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    2.2779    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    1.1457    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    1.7272   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -0.7048   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -0.3827   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -0.0011    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -0.2750    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -2.4031    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -1.9293    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -2.5535   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -2.8851   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -4.3412    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -2.8758    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -2.8785   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -3.7016   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -3.2050   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -3.7476    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02042

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SLNYBUIEAMRFSZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3

> <INCHI_KEY>
SLNYBUIEAMRFSZ-UHFFFAOYSA-N

> <FORMULA>
C11H24O6

> <MOLECULAR_WEIGHT>
252.3047

> <EXACT_MASS>
252.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.339258672136381e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
29.332112110337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,8,11,14-pentaoxahexadecan-16-ol

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.7534546103333334

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
63.478800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol (DB02042)

Structure for 2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol (DB02042)