Mrv1652305201900152D          

 34 36  0  0  1  0            999 V2000
   23.4131  -14.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9856  -14.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3834  -12.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9495  -11.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5552  -15.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0252  -12.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4131  -12.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9856  -15.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5731  -11.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5552  -12.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1277  -15.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9842  -11.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5566  -16.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1606  -13.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9842  -14.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5566  -14.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7702  -13.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1210  -12.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1277  -14.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5552  -14.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9856  -13.2157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6987  -14.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2711  -14.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9056  -12.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8421  -14.4533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2697  -14.0408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2406  -12.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6987  -13.2157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2711  -15.2783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5731  -11.9462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2697  -13.2157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8421  -15.2783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9842  -12.8032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5566  -15.6908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
 21  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
 27  6  1  6  0  0  0
 28  7  1  1  0  0  0
 29  8  1  6  0  0  0
 30  9  1  1  0  0  0
 31 10  1  6  0  0  0
 32 11  1  6  0  0  0
 33 12  1  6  0  0  0
 34 13  1  1  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 23  1  0  0  0  0
 16 25  1  0  0  0  0
 17 21  1  0  0  0  0
 24 18  1  6  0  0  0
 25 19  1  1  0  0  0
 26 20  1  6  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 32  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028186

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@](CO)(OC2O[C@H](COC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1

> <INCHI_KEY>
MUPFEKGTMRGPLJ-BQCSWRFHSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.03822260387449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6R)-2-{[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-6.299670609333333

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.148641922410812

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.695274801560533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.18739999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R,6R)-2-{[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gentianose

> <CAS>
25954-44-3

$$$$