Mrv0541 02241210042D
95105 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
FDB019483
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(OC2OCC(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-57-49(81)52(93-55-45(77)37(69)29(68)21-84-55)50(35(19-67)90-57)91-59-53(44(76)40(72)33(17-65)89-59)94-58-48(80)51(41(73)34(18-66)88-58)92-56-47(79)43(75)39(71)32(16-64)87-56/h22-59,63-82H,5-21H2,1-4H3
> <INCHI_KEY>
ALCDRHDQCMYPMK-UHFFFAOYSA-N
> <FORMULA>
C62H104O33
> <MOLECULAR_WEIGHT>
1377.4694
> <EXACT_MASS>
1376.645985854
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
142.2071089319453
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[2-({4,5-dihydroxy-2-[(5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.48
> <JCHEM_LOGP>
-5.823497568999999
> <ALOGPS_LOGS>
-2.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.826924056853807
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.421087154332298
> <JCHEM_PKA_STRONGEST_BASIC>
-3.67862163453586
> <JCHEM_POLAR_SURFACE_AREA>
524.5900000000001
> <JCHEM_REFRACTIVITY>
311.44329999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.82e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({4,5-dihydroxy-2-[(5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019483
> <GENERIC_NAME>
Sativoside R1
$$$$