Mrv1572004221606132D          

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M  END
> <DATABASE_ID>
CHEM019903

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(O)O[C@]([H])(COC(C)=O)[C@@]([H])(O[C@]2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(OC(=O)C3=CC=CC=C3C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])OC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H34O19/c1-13(33)45-11-19-21(35)25(49-29(42)17-9-5-3-7-15(17)27(38)39)23(37)32(48-19)51-24-20(12-46-14(2)34)47-31(44)26(22(24)36)50-30(43)18-10-6-4-8-16(18)28(40)41/h3-10,19-26,31-32,35-37,44H,11-12H2,1-2H3,(H,38,39)(H,40,41)/t19-,20-,21-,22+,23-,24-,25+,26-,31-,32+/m1/s1

> <INCHI_KEY>
DMNFZTKVDDFCQE-WJXNTJCASA-N

> <FORMULA>
C32H34O19

> <MOLECULAR_WEIGHT>
722.605

> <EXACT_MASS>
722.169428875

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.33520200642906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(2R,3R,4S,5R,6S)-2-[(acetyloxy)methyl]-6-{[(2R,3S,4S,5R,6R)-2-[(acetyloxy)methyl]-5-(2-carboxybenzoyloxy)-4,6-dihydroxyoxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}carbonyl)benzoic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.48464147033333393

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.383602911628336

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7815428401402444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664154685012754

> <JCHEM_POLAR_SURFACE_AREA>
288.40999999999997

> <JCHEM_REFRACTIVITY>
160.79610000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[(2R,3R,4S,5R,6S)-2-[(acetyloxy)methyl]-6-{[(2R,3S,4S,5R,6R)-2-[(acetyloxy)methyl]-5-(2-carboxybenzoyloxy)-4,6-dihydroxyoxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}carbonyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cellulose acetate phthalate

> <CAS>
9004-38-0

$$$$