Mrv0541 02241212262D          

 31 33  0  0  0  0            999 V2000
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   -4.1323   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4898   -0.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -2.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4179   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024055

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC\C(C)=C/C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C[C@@]1([H])OC(=O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3/b10-5-,11-8-/t12-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1

> <INCHI_KEY>
OWPORVMZZJAHEF-WCKHMKHCSA-N

> <FORMULA>
C21H32O8

> <MOLECULAR_WEIGHT>
412.474

> <EXACT_MASS>
412.209718

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.214751353736915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aS,9S,11aS)-3,6,10-trimethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.6728652296666662

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199902786042493

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210081692772826

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836857239913

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
104.07179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,9S,11aS)-3,6,10-trimethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sonchuside A

> <CAS>
111618-82-7

$$$$