Mrv1572004221606312D          

 35 36  0  0  1  0            999 V2000
   15.9984   -4.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4464   -3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5182   -2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335   -2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6897   -3.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6394   -3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5354   -2.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7005   -2.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083   -1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5620   -1.6540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8946   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140   -1.0409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4743   -3.7778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0874   -3.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2815    0.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9345   -1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6458   -4.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313   -2.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1204   -3.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1164   -0.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209   -2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4097   -1.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3028   -2.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 18 10  1  1  0  0  0
 19 11  1  6  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  2  0  0  0  0
 21 26  1  1  0  0  0
 22 27  1  1  0  0  0
 28 23  2  0  0  0  0
 29  2  1  0  0  0  0
 29 23  1  0  0  0  0
 30  8  1  0  0  0  0
 31 11  1  0  0  0  0
 18 32  1  6  0  0  0
 19 33  1  1  0  0  0
 21 34  1  6  0  0  0
 22 35  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020208

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C[C@@]([H])(O)C1(CCC)CCC1)=C(\[H])[C@@]1([H])[C@]([H])(O)CC(=O)[C@]1([H])CCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1

> <INCHI_KEY>
XRISENIKJUKIHD-LHQZMKCDSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.579

> <EXACT_MASS>
408.287574388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91066729219297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-en-1-yl]-5-oxocyclopentyl]heptanoate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.300994828333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.42635406961438

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.680622886215208

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7347290540579107

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
114.9101

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butaprost

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-Butaprost

> <CAS>
69648-38-0

$$$$