Mrv0541 05061307452D          

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M  END
> <DATABASE_ID>
CHEM028413

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3

> <INCHI_KEY>
KQBVSIZPUWODNU-UHFFFAOYSA-N

> <FORMULA>
C35H52O14

> <MOLECULAR_WEIGHT>
696.779

> <EXACT_MASS>
696.335706372

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
73.0939927460034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.7257860990000005

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.196965901600212

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182631986142903

> <JCHEM_PKA_STRONGEST_BASIC>
0.2689600972376195

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999992

> <JCHEM_REFRACTIVITY>
167.68910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erysimoside

> <JCHEM_VEBER_RULE>
0

> <NAME>
Olitorin

> <CAS>
13289-20-8

> <TYPES>
PFAS; Phytotoxin

$$$$