Mrv0541 05061312042D          

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M  END
> <DATABASE_ID>
CHEM033866

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=CC(=O)C4(O)OC5=C(O)C(O)=CC(=C5C3C4(O)O)C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)55-27-24(44)32(56-29(46)9-3-14(37)22(42)15(38)4-9)53-17-7-52-30(47)11-6-18(40)34(51)33(49,50)20(11)19-10(31(48)54-25(17)27)5-16(39)23(43)26(19)57-34/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2

> <INCHI_KEY>
XPOXLICDNPVKBQ-UHFFFAOYSA-N

> <FORMULA>
C34H26O23

> <MOLECULAR_WEIGHT>
802.5564

> <EXACT_MASS>
802.086487138

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.38505771228606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,11,18,19,23,23-hexahydroxy-2,5,15-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16(21),17,19-tetraen-10-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.3426514973333334

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.804784453315074

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.68627986919303

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548940930615129

> <JCHEM_POLAR_SURFACE_AREA>
383.49000000000007

> <JCHEM_REFRACTIVITY>
175.71339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,11,18,19,23,23-hexahydroxy-2,5,15-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16(21),17,19-tetraen-10-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Vitilagin

> <CAS>
85200-63-1

$$$$