Mrv1572004261606522D          

 31 31  0  0  1  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    8.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617    7.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    9.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   10.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7501   10.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    4.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   11.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   11.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    8.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    7.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    6.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    6.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    4.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    5.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  6  0  0  0
 17 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  2  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26  4  1  0  0  0  0
 27  7  1  0  0  0  0
 16 28  1  1  0  0  0
 17 29  1  1  0  0  0
 18 30  1  6  0  0  0
 19 31  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036144

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(\[H])C[C@]1([H])[C@@]([H])(O)C[C@@]([H])(O)[C@]1([H])CCC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4+/t16-,17+,18-,19+/m0/s1

> <INCHI_KEY>
VKTIONYPMSCHQI-CVVQJXNQSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.487

> <EXACT_MASS>
354.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.66448565119181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.024569415666666

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.546683647943198

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30630545882051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86345736064329

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
98.47999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-iso-13,14-dihydro-15-keto-PGF2a

> <CAS>
191919-02-5

$$$$