Mrv1572004221603492D          

 32 32  0  0  1  0            999 V2000
   -2.7661   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   11.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   12.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0943   13.0463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9509   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5625   12.9693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8088   12.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9350   12.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   13.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   11.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340   13.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   13.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4102   13.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   12.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9213   13.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5233   12.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  1  0  0  0
 22 21  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  6  0  0  0
 25 20  2  0  0  0  0
 21 26  1  6  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 18 29  1  6  0  0  0
 19 30  1  6  0  0  0
 21 31  1  1  0  0  0
 22 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM011354

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)[C@@]1([H])OC[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3/t18-,19+,21+,22+/m0/s1

> <INCHI_KEY>
IYFATESGLOUGBX-YVNJGZBMSA-N

> <FORMULA>
C22H42O6

> <MOLECULAR_WEIGHT>
402.572

> <EXACT_MASS>
402.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.64803144767349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl hexadecanoate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.352738626

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.472613395945103

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.74629378056699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522596966141043

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
108.48489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sorbitan, monohexadecanoate

> <CAS>
26266-57-9

> <SYNONYMS>
Sorbitan monohexadecanoate; Sorbitan palmitate

$$$$