Mrv1652306071803102D          

 56 63  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB018735

> <DATABASE_NAME>
foodb

> <SMILES>
OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)OC5=C6C(C(=O)OC(C(O)=C3O)=C46)=C(C(O)=C5O)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](O)[C@H]1O

> <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/t8-,25-,26-,27-,34?/m1/s1

> <INCHI_KEY>
IQHIEHIKNWLKFB-OBOTWMKHSA-N

> <FORMULA>
C34H22O22

> <MOLECULAR_WEIGHT>
782.5253

> <EXACT_MASS>
782.060272388

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
69.29888800095085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,12R,15R)-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(31),2(7),3,5,19,21,23,25(34),26,28(33),32(37),38-dodecaene-8,18,30,35-tetrone

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.500550059333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.798003178952075

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.11836326405451

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81547093964877

> <JCHEM_POLAR_SURFACE_AREA>
377.4200000000001

> <JCHEM_REFRACTIVITY>
176.21680000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,12R,15R)-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(31),2(7),3,5,19,21,23,25(34),26,28(33),32(37),38-dodecaene-8,18,30,35-tetrone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018735

> <GENERIC_NAME>
Punicalin

$$$$