Mrv0541 02241211422D          

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M  END
> <DATABASE_ID>
CHEM026635

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C2OC(=O)C4=C(C2O)C(O)=C(O)C(O)=C34)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2

> <INCHI_KEY>
PPUHUWSVCUJGTD-UHFFFAOYSA-N

> <FORMULA>
C27H20O18

> <MOLECULAR_WEIGHT>
632.4369

> <EXACT_MASS>
632.064963836

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
54.83671683910817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5,7,9,11(28),12,14,16(21),17,19-nonaene-4,22,27-trione

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
-0.41725373433333324

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.755850814770209

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2434615959886175

> <JCHEM_PKA_STRONGEST_BASIC>
-5.356890359953938

> <JCHEM_POLAR_SURFACE_AREA>
321.66

> <JCHEM_REFRACTIVITY>
142.07889999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
castalin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Vescalin

> <CAS>
34112-28-2

$$$$