Mrv0541 02241223372D
75 83 0 0 0 0 999 V2000
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3.8731 4.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB007155
> <DATABASE_NAME>
foodb
> <SMILES>
COC1(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O\C1=C/CC(C)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C52H86O23/c1-20(19-67-46-39(62)38(61)35(58)30(17-53)72-46)8-11-32-52(6,66-7)45-29(70-32)15-26-24-10-9-23-14-28(27(55)16-51(23,5)25(24)12-13-50(26,45)4)71-49-44(75-48-41(64)37(60)34(57)22(3)69-48)42(65)43(31(18-54)73-49)74-47-40(63)36(59)33(56)21(2)68-47/h11,20-31,33-49,53-65H,8-10,12-19H2,1-7H3/b32-11-
> <INCHI_KEY>
WUEKEPWPDVRLTE-MDVINBTASA-N
> <FORMULA>
C52H86O23
> <MOLECULAR_WEIGHT>
1079.2254
> <EXACT_MASS>
1078.555989058
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
113.39391546281368
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4-hydroxy-6-{[(6Z)-15-hydroxy-7-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.05
> <JCHEM_LOGP>
-2.1673817900000003
> <ALOGPS_LOGS>
-3.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.187255005797935
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75148956944824
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987644327
> <JCHEM_POLAR_SURFACE_AREA>
355.2900000000001
> <JCHEM_REFRACTIVITY>
256.8943000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.87e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxy-6-{[(6Z)-15-hydroxy-7-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007155
> <GENERIC_NAME>
Tuberoside F
$$$$