Mrv0541 02241218052D          

 30 31  0  0  0  0            999 V2000
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   -2.4985   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3571   -0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9298   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030349

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1C\C=C(C)\CC(OC(=O)C(\CO)=C\CO)C2C(OC(=O)C2=C)\C=C1/C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10+,16-7+

> <INCHI_KEY>
XYPJAWWDSQFSQA-VISQRNLASA-N

> <FORMULA>
C22H28O8

> <MOLECULAR_WEIGHT>
420.4529

> <EXACT_MASS>
420.178417872

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.301736997691194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(acetyloxy)-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.3327141113333325

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.791836944593676

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.184372055196134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.557857287039238

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
109.56329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(acetyloxy)-6,10-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Eucannabinolide

> <CAS>
38458-58-1

$$$$