Mrv0541 05061308002D          

 37 42  0  0  0  0            999 V2000
    0.6092    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    1.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    1.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    2.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    3.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    4.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
  8 25  1  0  0  0  0
  7 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 27  1  0  0  0  0
  6 37  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028703

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CCC(C)(O)C42)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O11/c1-11(9-35-20-17(30)16(29)15(28)13(8-27)36-20)12-7-14-21(2)10-25(33)23(12,4)26(14,34)19(37-25)18-22(3,31)5-6-24(18,21)32/h11-20,27-34H,5-10H2,1-4H3

> <INCHI_KEY>
UPEGWQJBOXUCSZ-UHFFFAOYSA-N

> <FORMULA>
C26H42O11

> <MOLECULAR_WEIGHT>
530.6051

> <EXACT_MASS>
530.272712186

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.92498426289859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,6,9,14-tetrol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-2.1519679046666678

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.238177720285718

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.453967817686447

> <JCHEM_PKA_STRONGEST_BASIC>
-2.970850898800826

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
125.30129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,6,9,14-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cinncassiol D2 glucoside

$$$$