Mrv1572004221606332D          

 38 40  0  0  1  0            999 V2000
    4.4398    2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.1864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0826   -0.0686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0189    1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1870   -0.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0826   -0.8936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6521   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    2.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646   -2.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646   -1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4050    1.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    0.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    0.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    0.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    1.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -1.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -1.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  1  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 14  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 21 25  1  6  0  0  0
 22 26  1  6  0  0  0
 27 24  2  0  0  0  0
 28 24  1  0  0  0  0
 29 18  1  0  0  0  0
 29 23  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 12  1  0  0  0  0
 19 34  1  6  0  0  0
 20 35  1  1  0  0  0
 21 36  1  6  0  0  0
 22 37  1  1  0  0  0
 23 38  1  1  0  0  0
M  CHG  1  30   1
M  END
> <DATABASE_ID>
CHEM020243

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H]\C(=C(\[H])[C@@]1([H])[C@]([H])(O)C[C@]2([H])O\C(C[C@]12[H])=C(\[H])C1=CC(=CC=C1)C(O)=O)[C@@]([H])(O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O5.Na/c25-21(16-6-2-1-3-7-16)10-9-19-20-13-18(29-23(20)14-22(19)26)12-15-5-4-8-17(11-15)24(27)28;/h4-5,8-12,16,19-23,25-26H,1-3,6-7,13-14H2,(H,27,28);/q;+1/b10-9+,18-12-;/t19-,20-,21-,22-,23+;/m1./s1

> <INCHI_KEY>
KPQVOJYDUCZQEQ-REHYUDDHSA-N

> <FORMULA>
C24H30NaO5

> <MOLECULAR_WEIGHT>
421.488

> <EXACT_MASS>
421.19854477

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21021706587567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 3-{[(2Z,3aR,4R,5R,6aS)-4-[(1E,3S)-3-cyclohexyl-3-hydroxyprop-1-en-1-yl]-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-ylidene]methyl}benzoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.1775740906666665

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.796423396931395

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.004258730807173

> <JCHEM_PKA_STRONGEST_BASIC>
-1.250034902474476

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
113.55909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-{[(2Z,3aR,4R,5R,6aS)-4-[(1E,3S)-3-cyclohexyl-3-hydroxyprop-1-en-1-yl]-5-hydroxy-hexahydrocyclopenta[b]furan-2-ylidene]methyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Taprostene sodium salt

> <CAS>
87440-45-7

$$$$