Mrv0541 02241210192D          

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M  END
> <DATABASE_ID>
CHEM023568

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OCC2OC(OC3C(O)C(P)OC(CO)C3O)C(O)C(OC3OC(CO)C(O)C(OP)C3O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O20P2/c25-1-5-9(28)13(32)14(33)21(38-5)37-4-8-12(31)18(42-23-16(35)20(44-46)11(30)6(2-26)39-23)15(34)22(40-8)43-19-10(29)7(3-27)41-24(45)17(19)36/h5-36H,1-4,45-46H2

> <INCHI_KEY>
FEBUJFMRSBAMES-UHFFFAOYSA-N

> <FORMULA>
C24H44O20P2

> <MOLECULAR_WEIGHT>
714.5417

> <EXACT_MASS>
714.190116872

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
67.3889709773735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-phosphanyloxan-4-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl phosphinite

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-9.0534

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.172826457750928

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752775111704201

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
316.6

> <JCHEM_REFRACTIVITY>
143.0777

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-phosphanyloxan-4-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl phosphinite

> <JCHEM_VEBER_RULE>
0

> <NAME>
Scleroglucan

> <CAS>
39464-87-4

> <SYNONYMS>
Lentinan

$$$$