Mrv0541 02241223392D          

 29 32  0  0  0  0            999 V2000
    0.3615    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -2.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    0.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    2.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026503

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2CCC3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)=C3C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O8/c1-9-11-4-6-21(3)7-5-12(10(2)14(21)18(11)29-19(9)26)27-20-17(25)16(24)15(23)13(8-22)28-20/h9,11-13,15-18,20,22-25H,4-8H2,1-3H3

> <INCHI_KEY>
FTCASOKOHIRYPL-UHFFFAOYSA-N

> <FORMULA>
C21H32O8

> <MOLECULAR_WEIGHT>
412.474

> <EXACT_MASS>
412.209718

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96549134210126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5a,9-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.26898987000000035

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199908508174104

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210096451566356

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836843869204

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
100.97469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5a,9-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sonchuside C

$$$$