Mrv1572004221603422D          

 34 34  0  0  1  0            999 V2000
   -3.0632   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8339   13.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5117   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464   13.7540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2262   14.4440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0828   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6943   14.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9407   14.0315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0669   13.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   15.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828   13.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659   15.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   14.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0269   13.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5420   14.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   13.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532   14.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551   13.6190    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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  1  0  0  0
 24 23  1  0  0  0  0
 20 25  1  1  0  0  0
 21 26  1  6  0  0  0
 27 22  2  0  0  0  0
 23 28  1  6  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 20 31  1  6  0  0  0
 21 32  1  6  0  0  0
 23 33  1  1  0  0  0
 24 34  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM007537

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1

> <INCHI_KEY>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

> <FORMULA>
C24H46O6

> <MOLECULAR_WEIGHT>
430.626

> <EXACT_MASS>
430.329439201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.956806327033156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.241875956000001

> <ALOGPS_LOGS>
-4.92

> <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>
117.68689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbitan monostearate

> <JCHEM_VEBER_RULE>
0

> <NAME>
SORBITAN MONOSTEARATE

> <CAS>
1338-41-6

> <SYNONYMS>
Sorbitan, monooctadecanoate

$$$$