Mrv0541 05061312392D          

 26 30  0  0  0  0            999 V2000
    2.8875    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    2.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    2.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    3.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    1.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    0.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  1  2  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 17  2  1  0  0  0  0
 17  5  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 25 19  1  0  0  0  0
 26  9  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034519

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC3(COC1=O)C1CCC4(O)CC1(C(O)C4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-10-14(21)20-8-19(10,25)7-4-11(20)18-6-3-5-17(2,16(24)26-9-18)13(18)12(20)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)

> <INCHI_KEY>
TVHWJBUVLOSPPI-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.07611585774643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.735503208666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.795226891401054

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2454104161453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1799582300406986

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
90.17459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A101

$$$$