Mrv1572004261601392D          

 29 33  0  0  0  0            999 V2000
    5.3417   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -3.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -2.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277   -2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -0.9665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1075   -0.3250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5208   -2.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7871   -1.9030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6039   -3.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -2.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1756   -1.7519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4859   -1.1088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9677   -0.9648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5822    0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -3.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -3.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -0.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -2.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -1.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  9  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  6  0  0  0
 16  2  1  6  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  1  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19  5  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 11 20  1  1  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 18 24  1  1  0  0  0
 25 15  1  0  0  0  0
 19 25  1  6  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM030638

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@@]([H])(O)[C@@]3(O)C[C@@]1(CC3=C)[C@]([H])(C(O)=O)[C@@]1([H])[C@@]3(C)CCC[C@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m0/s1

> <INCHI_KEY>
BQOOPWCLYXZXSL-XWVUIJEMSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,5R,8R,9R,10S,11R)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.5569274803333335

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.201496427962752

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.19514338730014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2703376830481554

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
85.45289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,5R,8R,9R,10S,11R)-4,5-dihydroxy-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 A77

> <CAS>
128230-24-0

$$$$