Mrv0541 02241208422D          

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   -1.4278   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1423    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031443

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+

> <INCHI_KEY>
FFYPJOJFUJFYAT-AATRIKPKSA-N

> <FORMULA>
C24H38O11

> <MOLECULAR_WEIGHT>
502.5519

> <EXACT_MASS>
502.241412058

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.14317578361717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.644852469333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461748038893102

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927856523372695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
122.57119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Eriojaposide A

> <CAS>
290308-51-9

$$$$