Mrv2104 03222309092D          

 57 62  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
PHUB002822

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O23/c1-8-2-3-9(4-12(8)53-33-24(43)18(37)21(40)27(56-33)30(47)48)13-7-11(35)16-14(52-13)5-10(51-32-23(42)17(36)20(39)26(55-32)29(45)46)6-15(16)54-34-25(44)19(38)22(41)28(57-34)31(49)50/h2-6,13,17-28,32-34,36-44H,7H2,1H3,(H,45,46)(H,47,48)(H,49,50)/t13?,17-,18+,19-,20-,21+,22-,23+,24-,25+,26-,27+,28-,32+,33-,34+/m0/s1

> <INCHI_KEY>
SEKRHOZRRKALER-ADDOSRJASA-N

> <FORMULA>
C34H38O23

> <MOLECULAR_WEIGHT>
814.655

> <EXACT_MASS>
814.180387484

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.99978302964181

> <JCHEM_AVERAGE_POLARIZABILITY>
75.07335560243808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-{5-[5,7-bis({[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy})-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-3.1448512263333317

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8665635281090416

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3385491734103434

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9548335893731417

> <JCHEM_POLAR_SURFACE_AREA>
375.65000000000003

> <JCHEM_REFRACTIVITY>
172.36640000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-{5-[5,7-bis({[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy})-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$