Mrv1652305271900202D
45 48 0 0 1 0 999 V2000
1.0135 0.5299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0135 1.3549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2774 0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7283 0.1209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7283 1.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 1.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 -0.3200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4465 0.5299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7283 -0.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 1.3549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4231 1.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 0.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 -1.1415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1649 0.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1649 1.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 -0.3200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1700 -1.5540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2561 -1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 2.1834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8882 -1.1415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5995 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 -2.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 3.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5908 1.7709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8733 -1.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3106 -0.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5908 3.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 3.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 2.1834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5908 0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 -1.9416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3056 3.0084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.4430 3.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0168 1.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3739 -1.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 -2.7666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0880 3.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0922 -1.9416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3739 -3.1791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9444 -3.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0922 -2.7666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8035 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3739 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7999 -3.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5146 -1.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 6 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 1 0 0 0
7 3 1 6 0 0 0
4 8 1 0 0 0 0
4 9 1 1 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 6 0 0 0
10 15 1 6 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 6 0 0 0
19 15 1 6 0 0 0
16 20 1 0 0 0 0
16 21 1 1 0 0 0
17 22 1 1 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 6 0 0 0
21 26 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 1 0 0 0
24 29 1 0 0 0 0
24 30 1 1 0 0 0
31 25 1 6 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 6 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 4 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 6 0 0 0
38 41 1 0 0 0 0
38 42 1 1 0 0 0
39 43 1 1 0 0 0
41 44 1 6 0 0 0
42 45 1 0 0 0 0
8 10 1 0 0 0 0
17 20 1 0 0 0 0
29 32 1 0 0 0 0
39 41 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0000303
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1
> <INCHI_KEY>
LUEWUZLMQUOBSB-AYQJAVFRSA-N
> <FORMULA>
C24H42O21
> <MOLECULAR_WEIGHT>
666.5777
> <EXACT_MASS>
666.221858406
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
62.11925843079608
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
> <ALOGPS_LOGP>
-2.69
> <JCHEM_LOGP>
-8.245046155
> <ALOGPS_LOGS>
-0.28
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.867979094355295
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.191626386596173
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6853222270648764
> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004
> <JCHEM_REFRACTIVITY>
133.16330000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.50e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
$$$$