Mrv0541 05061306592D          

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M  END
> <DATABASE_ID>
CHEM027446

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CC\C=C(/C)C(O)C\C=C(\C)COC1OC(CO)C(O)C(O)C1O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O13/c1-6-32(5,45-31-29(41)27(39)25(37)23(16-34)44-31)14-8-10-18(2)9-7-11-20(4)21(35)13-12-19(3)17-42-30-28(40)26(38)24(36)22(15-33)43-30/h6,10-12,21-31,33-41H,1,7-9,13-17H2,2-5H3/b18-10+,19-12-,20-11+

> <INCHI_KEY>
ISGIJSAAZOHCAE-DBWZVHPFSA-N

> <FORMULA>
C32H54O13

> <MOLECULAR_WEIGHT>
646.7634

> <EXACT_MASS>
646.356441814

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
69.72143879583794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2Z,6E,10E)-5-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.08633251233333256

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430214439489681

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909048033958433

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083552305095

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
165.92860000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2Z,6E,10E)-5-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lyciumoside VIII

> <CAS>
212773-47-2

$$$$