5388496
  Mrv2104 06072104262D          

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M  END
> <DATABASE_ID>
PHUB000743

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C6C(OC(=O)C3=C46)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2

> <INCHI_KEY>
IQHIEHIKNWLKFB-UHFFFAOYSA-N

> <FORMULA>
C34H22O22

> <MOLECULAR_WEIGHT>
782.528

> <EXACT_MASS>
782.060272348

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2603637013189997

> <JCHEM_AVERAGE_POLARIZABILITY>
69.11596457237474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.500550059333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.0021772994737175

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.319403579723638

> <JCHEM_PKA_STRONGEST_BASIC>
-4.815470939648769

> <JCHEM_POLAR_SURFACE_AREA>
377.4200000000001

> <JCHEM_REFRACTIVITY>
176.21679999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$