Mrv1652306222023522D          

 26 30  0  0  0  0            999 V2000
    0.2001    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -0.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
 10  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  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 20  1  0  0  0  0
 26  9  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005244

> <DATABASE_NAME>
CDB

> <SMILES>
CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(CCC1O)COC2=O

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

> <INCHI_KEY>
GAQSCLQIDHHPEE-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.22892458323153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.579595748666666

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.453688965787581

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.246711152826593

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048824169630426

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
90.32859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005244

> <GENERIC_NAME>
Gibberellin A38

$$$$