Mrv0541 02241217492D          

 28 31  0  0  0  0            999 V2000
   -0.6205    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    0.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -1.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -1.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -1.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    1.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030553

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C2C(C(O)=O)C34CC(=C)C(O)(C3)CCC4C2(CCC1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)

> <INCHI_KEY>
YPZCOEDTKIYBEB-UHFFFAOYSA-N

> <FORMULA>
C20H26O8

> <MOLECULAR_WEIGHT>
394.4156

> <EXACT_MASS>
394.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77742899942892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4,8-tricarboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
0.38758837966666576

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.119119720867643

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5808559283164962

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049007684829004

> <JCHEM_POLAR_SURFACE_AREA>
152.35999999999999

> <JCHEM_REFRACTIVITY>
93.76329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4,8-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A28

> <CAS>
32780-05-5

$$$$