Mrv0541 02241216202D          

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    2.1786   -2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032255

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC12C(O)C(O)C(C)=CC1OC1C(CC2(C)C11CO1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3

> <INCHI_KEY>
JSKXQQKSUOVSKS-UHFFFAOYSA-N

> <FORMULA>
C19H26O8

> <MOLECULAR_WEIGHT>
382.4049

> <EXACT_MASS>
382.162767808

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.256416487106634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10'-(acetyloxy)-3',4'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.8538114616666654

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.677383055154088

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.248284749789011

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4137788550761394

> <JCHEM_POLAR_SURFACE_AREA>
114.82

> <JCHEM_REFRACTIVITY>
90.6152

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10'-(acetyloxy)-3',4'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
7alpha,8alpha-Dihydroxycalonectrin

> <CAS>
95673-99-7

$$$$