Mrv0541 02241203562D          

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M  END
> <DATABASE_ID>
CHEM040778

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(O)=O)C1O)[C@@](O)([H])\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+/t37-,38+,39+,41-,42?,43?,44+/m0/s1

> <INCHI_KEY>
AURCBSWGPREGRQ-VGNRXBDKSA-N

> <FORMULA>
C44H85NO11S

> <MOLECULAR_WEIGHT>
836.211

> <EXACT_MASS>
835.584333257

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
102.45115723891539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
8.875230427607836

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.189396106156057

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8538312164292199

> <JCHEM_PKA_STRONGEST_BASIC>
0.025242039687316864

> <JCHEM_POLAR_SURFACE_AREA>
192.08

> <JCHEM_REFRACTIVITY>
226.58480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C20 sulfatide

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-O-Sulfogalactosylceramide (d18:1/20:0)

> <CAS>
265096-81-9

$$$$