3D structure for 3,7,11,15-tetramethyl-hexadecan-1-ol (DB01637)

444637
  -OEChem-10051719393D

63 62  0     1  0  0  0  0  0999 V2000
   -5.1887    1.0809   -0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -3.3533   -0.3294 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3336   -2.3914    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    1.3063    0.4940 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7236   -1.0197    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -0.0454    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -2.7627   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    2.0143   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -2.4779    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -1.9616   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -1.5905    0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4222    2.2981    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -3.6829   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    1.1176   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    3.0467   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -0.8887    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    3.3400    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -2.8062    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    0.5395   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    4.2036    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605    4.0333   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -4.2851    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -2.8818    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -2.2475    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    1.9643    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    0.1491    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -0.5369    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -0.5505   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -1.1667   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.8545   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -3.4852   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    2.9703   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    1.4313   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -1.7232    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -3.3970    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -2.7158   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -1.0839   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -0.8775    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    2.8926    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    1.3669    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -2.8193   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -4.0389   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -4.4762   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    0.6486    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    2.0859   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    0.4964   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    2.4471   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    3.9874   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -1.4747   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -0.8525    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    2.3895    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -2.5318    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -3.2129    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -3.6006    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    1.1651    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.5788   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    5.1088    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    4.5151    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    3.6555    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    5.0033   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    3.4181   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    4.1987   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    1.9918   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 63  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01637

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1

> <INCHI_KEY>
AJAKLDUGVSKVDG-UFYCRDLUSA-N

> <FORMULA>
C20H42O

> <MOLECULAR_WEIGHT>
298.5469

> <EXACT_MASS>
298.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.252872443996634e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
41.00707501211916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
7.2882223113333335

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109798188842486

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759742722002963

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
95.54129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-05 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 3,7,11,15-tetramethyl-hexadecan-1-ol (DB01637)

Structure for 3,7,11,15-tetramethyl-hexadecan-1-ol (DB01637)