Mrv0541 02241218532D          

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M  END
> <DATABASE_ID>
CHEM029987

> <DATABASE_NAME>
chemdb

> <SMILES>
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H44O21/c1-40-21-15(34)14(33)16(35)22(20(21)39)46-25-19(38)13(32)10(29)7(45-25)4-42-24-18(37)12(31)9(28)6(44-24)3-41-23-17(36)11(30)8(27)5(2-26)43-23/h5-39H,2-4H2,1H3/t5-,6-,7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21-,22+,23+,24+,25-/m1/s1

> <INCHI_KEY>
UMROTOJYTIKHPJ-NKPCKLMGSA-N

> <FORMULA>
C25H44O21

> <MOLECULAR_WEIGHT>
680.6043

> <EXACT_MASS>
680.23750847

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
63.118695189618315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-8.451390085333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.188105432832021

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755142680536824

> <JCHEM_PKA_STRONGEST_BASIC>
-3.65263803086229

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
137.76610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
6''-O-alpha-D-Galactopyranosylciceritol

> <CAS>
92675-08-6

$$$$