Mrv1652309272007402D          

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10000.409410000.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.548610001.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.407710002.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.407610001.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024895

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C2OC3=C(C(O)=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O14/c1-34-9-2-3-14-11(4-9)18(28)17-12(26)5-10(6-15(17)38-14)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3/t13-,16-,19+,20-,21+,22-,23-,24+,25-/m1/s1

> <INCHI_KEY>
DNIDCQUDANKQTL-ILFMMJCVSA-N

> <FORMULA>
C25H28O14

> <MOLECULAR_WEIGHT>
552.485

> <EXACT_MASS>
552.147905582

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.50330564046983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-7-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.5637304856666664

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.922686402584528

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.280836771604163

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
125.83649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-7-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}xanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gentioside

> <CAS>
529-48-6

$$$$