Mrv0541 02241212042D          

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   -0.0634   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027628

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(C(O)CC4C3(OC1=O)C(O)CC2O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-7-5-18-6-8(7)9(20)3-10(18)19-12(22)4-11(21)17(2,16(25)26-19)14(19)13(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)

> <INCHI_KEY>
QNHFLCWFHADENI-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.3897

> <EXACT_MASS>
364.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.419919541371215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12,14-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.8961426246666667

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.713768793907043

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110555893880252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.854996283325825

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
86.9892

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12,14-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A55

> <CAS>
55035-85-3

$$$$