3D structure for 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL (DB07344)

78058
  -OEChem-10051721003D

44 43  0     0  0  0  0  0  0999 V2000
    0.6533    2.6401    0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.9198   -0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.5080    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -1.7714    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -0.5010   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -3.4430    2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    3.1200   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    3.4122    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    2.2741   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.8546    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    0.0810   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.9261    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -1.3467   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -0.5040    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -3.1010   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828   -1.8206   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -3.4965    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524   -1.7519   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    3.0397   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    4.1681   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    4.4579    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    3.3521   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    2.3401    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    2.6309   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    3.4549    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    2.8744    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    0.4143   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    0.1381    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.9405    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    1.5044    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -2.0016   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -1.3943   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -1.0704    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -0.9751    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -3.1614   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.7738   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -2.3933   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -2.3178   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -4.5122    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -2.7985    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.1722   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.2465   -2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -2.7535   -2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851   -3.6987    2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07344

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3

> <INCHI_KEY>
NJRFAMBTWHGSDE-UHFFFAOYSA-N

> <FORMULA>
C12H26O6

> <MOLECULAR_WEIGHT>
266.3312

> <EXACT_MASS>
266.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.339733081427052e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
31.491961208997385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9,12,15-pentaoxaheptadecan-1-ol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.3966466556666667

> <ALOGPS_LOGS>
-2.05

> <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>
68.22740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL (DB07344)

Structure for 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL (DB07344)