Mrv0541 02241208422D          

 27 29  0  0  0  0            999 V2000
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   -3.3285   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -1.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8829    2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0432    0.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031654

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+

> <INCHI_KEY>
RIUMIKAUMHZQMP-AATRIKPKSA-N

> <FORMULA>
C19H32O8

> <MOLECULAR_WEIGHT>
388.4526

> <EXACT_MASS>
388.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.226790494779294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3E)-4-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.661847006

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195468793006622

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209612907861622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377020106292083

> <JCHEM_POLAR_SURFACE_AREA>
132.14000000000001

> <JCHEM_REFRACTIVITY>
95.59329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3E)-4-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5a,6a-Epoxy-7E-megastigmene-3b,9R-diol 9-glucoside

> <CAS>
172823-80-2

> <SYNONYMS>
5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside

$$$$