Mrv0541 01111301592D          

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   -2.1973   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6606   -0.0818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030680

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12O[C@]3([H])C=C(C)C(=O)C[C@]3(COC(C)=O)C(C)([C@H](OC(C)=O)[C@H]1O)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,13-16,23H,6-8H2,1-4H3/t13-,14-,15-,16-,17?,18-,19?/m1/s1

> <INCHI_KEY>
FAQMCKSIBZGZIB-WGTJCWDGSA-N

> <FORMULA>
C19H24O8

> <MOLECULAR_WEIGHT>
380.3891

> <EXACT_MASS>
380.147117744

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.482730005497615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2'R,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.2902837559999998

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.328594278363745

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072020083955028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.641981396780544

> <JCHEM_POLAR_SURFACE_AREA>
111.66

> <JCHEM_REFRACTIVITY>
89.7929

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'R,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Oxodiacetoxyscirpenol

> <CAS>
77620-47-4

$$$$