Mrv1572004191602512D          

 24 24  0  0  0  0            999 V2000
   -2.4095    9.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    9.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    9.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    9.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    9.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    9.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    9.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    9.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    8.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    8.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581    9.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994    7.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297    8.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    8.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681    8.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    8.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    9.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    7.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    9.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5630    9.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    7.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    8.3549    0.0000 O   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
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009979

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC(=O)OC(CO)C1OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18/h14-15,17-20,22H,2-13H2,1H3

> <INCHI_KEY>
KCFFTRNUGSQDSY-UHFFFAOYSA-N

> <FORMULA>
C18H34O6

> <MOLECULAR_WEIGHT>
346.464

> <EXACT_MASS>
346.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.22913867228418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl dodecanoate

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.5744639660000006

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.16306902612381

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.873959183090356

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9892332751628183

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
90.08089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl dodecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sorbitan, monododecanoate

> <CAS>
1338-39-2

> <SYNONYMS>
Sorbitan laurate; sorbitan laurate

$$$$