Mrv0541 02241219132D          

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M  END
> <DATABASE_ID>
CHEM031673

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC1=C(C)CC(O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h13-14,16-22,25-31H,5-11H2,1-4H3

> <INCHI_KEY>
KXAHRTBPIZOXEC-UHFFFAOYSA-N

> <FORMULA>
C24H42O11

> <MOLECULAR_WEIGHT>
506.5837

> <EXACT_MASS>
506.272712186

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.04521446995089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.185740401666668

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31824649316922

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.705029717176977

> <JCHEM_PKA_STRONGEST_BASIC>
-1.118572759043678

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
122.61279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside]

> <CAS>
347852-04-4

$$$$