Mrv0541 05061312282D          

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M  END
> <DATABASE_ID>
CHEM034337

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)

> <INCHI_KEY>
RVUUQPKXGDTQPG-UHFFFAOYSA-N

> <FORMULA>
C41H78O12S

> <MOLECULAR_WEIGHT>
795.116

> <EXACT_MASS>
794.52139865

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
95.01208568720523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
9.942650853666667

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.220718690426109

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2174811752618364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63738687072283

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
208.5062000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol

> <CAS>
122991-48-4

$$$$