Mrv0541 05061312012D          

 55 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
CHEM033811

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(CO)C(O)C(O)C2O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O14/c1-36(2,50)13-8-14-40(7,51)28-21-9-10-26-38(5)15-12-27(55-34-32(48)29(45)23(44)19-52-34)37(3,4)25(38)11-16-39(26,6)41(21,17-22(28)43)20-53-35-33(49)31(47)30(46)24(18-42)54-35/h8,13,21,23-35,42,44-51H,9-12,14-20H2,1-7H3/b13-8+

> <INCHI_KEY>
VBKOGDDRGMIPNJ-MDWZMJQESA-N

> <FORMULA>
C41H68O14

> <MOLECULAR_WEIGHT>
784.9702

> <EXACT_MASS>
784.460906884

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
86.56760603782698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.5317488823333337

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.457242380559492

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926152066783896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413078559

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
198.82120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hoduloside VI

> <CAS>
154971-10-5

$$$$