
 85618-20-8

 45 45  0  0  0  0  0  0  0  0999 V2000
    8.5447   -1.2014    4.3945 C   0  0  0  0  0
    7.4942   -0.1026    4.4293 C   0  0  0  0  0
    7.8211    1.0144    3.4376 C   0  0  0  0  0
    6.7259    2.0834    3.4200 C   0  0  0  0  0
    7.0551    3.2901    2.5321 C   0  0  0  0  0
    7.3439    2.9060    1.0778 C   0  0  0  0  0
    7.3562    4.0831    0.0983 C   0  0  0  0  0
    8.6950    5.2684    0.4460 S   0  0  0  0  0
    8.3339    6.5643   -0.8188 C   0  0  0  0  0
    8.6310    6.0648   -2.2551 C   0  0  0  0  0
    8.6843    7.2296   -3.2551 C   0  0  0  0  0
    9.5253    8.3967   -2.7435 C   0  0  0  0  0
    8.9930    8.8111   -1.3735 C   0  0  0  0  0
    9.1508    7.6992   -0.4759 O   0  0  0  0  0
    9.7737    9.9919   -0.7925 C   0  0  0  0  0
    9.1945   10.3708    0.4564 O   0  0  0  0  0
   10.8935    7.9618   -2.6654 O   0  0  0  0  0
    9.2194    6.7363   -4.4940 O   0  0  0  0  0
    7.6275    5.1548   -2.7314 O   0  0  0  0  0
    8.2987   -1.9850    5.1172 H   0  0  0  0  0
    9.5352   -0.8067    4.6435 H   0  0  0  0  0
    8.5983   -1.6607    3.4017 H   0  0  0  0  0
    7.4339    0.3073    5.4439 H   0  0  0  0  0
    6.5152   -0.5359    4.1946 H   0  0  0  0  0
    7.9320    0.5784    2.4377 H   0  0  0  0  0
    8.7820    1.4722    3.7019 H   0  0  0  0  0
    6.5525    2.4450    4.4410 H   0  0  0  0  0
    5.7845    1.6333    3.0818 H   0  0  0  0  0
    7.9145    3.8204    2.9591 H   0  0  0  0  0
    6.2044    3.9820    2.5670 H   0  0  0  0  0
    6.5742    2.2015    0.7389 H   0  0  0  0  0
    8.3013    2.3747    1.0150 H   0  0  0  0  0
    6.3937    4.6033    0.1227 H   0  0  0  0  0
    7.5043    3.6649   -0.8994 H   0  0  0  0  0
    7.2802    6.8469   -0.7087 H   0  0  0  0  0
    9.5887    5.5299   -2.2806 H   0  0  0  0  0
    7.6651    7.5713   -3.4740 H   0  0  0  0  0
    9.4946    9.2246   -3.4592 H   0  0  0  0  0
    7.9278    9.0751   -1.4179 H   0  0  0  0  0
    9.7353   10.8582   -1.4599 H   0  0  0  0  0
   10.8206    9.7355   -0.6022 H   0  0  0  0  0
    9.1877    9.5621    1.0035 H   0  0  0  0  0
   11.0325    7.5780   -1.7762 H   0  0  0  0  0
   10.1920    6.8409   -4.4253 H   0  0  0  0  0
    7.8381    5.0048   -3.6752 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
M  END

>  <Chemical Name>
85618-20-8

>  <PubChem CID>
656917

>  <Formula>
C13H26O5S

>  <Molecular Weight>
294.406000

>  <IUPAC Name>
(2S,3R,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCSC1C(C(C(C(O1)CO)O)O)O

>  <Isomeric SMILES>
CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

>  <InChI Std. ID>
InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1

>  <InChI Key>
HPEGNLMTTNTJSP-LBELIVKGSA-N

