Mrv0541 02241209532D
74 83 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
FDB018969
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(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)OC11CCC(COC2OC(CO)C(O)C(O)C2O)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C51H84O23/c1-19-32-29(74-51(19)11-8-22(18-66-51)17-65-45-39(61)38(60)35(57)30(15-52)70-45)13-26-24-7-6-23-12-28(27(54)14-50(23,5)25(24)9-10-49(26,32)4)69-48-44(73-47-41(63)37(59)34(56)21(3)68-47)42(64)43(31(16-53)71-48)72-46-40(62)36(58)33(55)20(2)67-46/h19-48,52-64H,6-18H2,1-5H3
> <INCHI_KEY>
JNVASJAUPSEUEW-UHFFFAOYSA-N
> <FORMULA>
C51H84O23
> <MOLECULAR_WEIGHT>
1065.1989
> <EXACT_MASS>
1064.540338994
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
114.68581175659813
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[7',9',13'-trimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.97
> <JCHEM_LOGP>
-2.1266632106666634
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.187254495850777
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75148901240293
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377298825637
> <JCHEM_POLAR_SURFACE_AREA>
355.2900000000001
> <JCHEM_REFRACTIVITY>
249.17310000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.20e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[7',9',13'-trimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018969
> <GENERIC_NAME>
Tuberoside L
$$$$