Mrv0541 02241211352D          

 30 32  0  0  0  0            999 V2000
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   -4.4564   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5986   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5986   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -2.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029738

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1[C@@H]2CCC(=CCC\C(C)=C\[C@H]2OC1=O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(25)28-14(13)8-10)20(26)30-18-16(23)15(9-22)29-21(27)17(18)24/h5,8,11,13-18,21-24,27H,3-4,6-7,9H2,1-2H3/b10-8+,12-5+/t11?,13-,14+,15+,16+,17+,18-,21+/m0/s1

> <INCHI_KEY>
GHCVBVCIPFPICQ-RYCRGVOFSA-N

> <FORMULA>
C21H30O9

> <MOLECULAR_WEIGHT>
426.4575

> <EXACT_MASS>
426.188982558

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl (3aS,11aS)-3,10-dimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.8314697813333334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.834907744973652

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30192743122407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810986861448026

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
104.29139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl (3aS,11aS)-3,10-dimethyl-2-oxo-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
11,13-Dihydrotaraxinic acid glucosyl ester

> <CAS>
75911-16-9

$$$$