Mrv0541 02241212192D          

 32 34  0  0  0  0            999 V2000
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   -2.7475    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0330    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    0.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1104    0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1104    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8950    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3799    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    2.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054   -0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6054   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8909   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1764   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1764   -0.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4620   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
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  6 15  1  0  0  0  0
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  8 19  1  6  0  0  0
  4 20  1  0  0  0  0
  3 21  1  1  0  0  0
 27 21  1  1  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 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024036

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CC(C)=CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)\C(C)=C\[C@@H](O)[C@]1([H])[C@H](C)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-12(23)16-11(3)20(27)28-14(16)6-9/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4-,10-7+/t11-,12+,13-,14-,15+,16-,17+,18-,19+,21+/m0/s1

> <INCHI_KEY>
HAJGGPOOUMMUSU-SDXATVHFSA-N

> <FORMULA>
C21H32O9

> <MOLECULAR_WEIGHT>
428.4734

> <EXACT_MASS>
428.204632622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.99797843122364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aS,4R,7S,11aS)-4-hydroxy-3,6,10-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.672296570333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.178570798532771

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20758092158697

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836857239913

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
105.64249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,4R,7S,11aS)-4-hydroxy-3,6,10-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cichorioside M

> <CAS>
1086489-93-1

$$$$