Mrv0541 02231218072D          

 32 33  0  0  1  0            999 V2000
    2.8394   13.1369    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0723    8.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204    5.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   12.5174    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3114   11.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3273    7.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9153    6.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7354    6.2380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9895    7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    7.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    8.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    5.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    8.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    7.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    8.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    9.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    4.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6215    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   10.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   11.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   11.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745    1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264    6.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617    7.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
 10  3  1  1  0  0  0
 21  4  1  6  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  6  0  0  0
  8 11  1  0  0  0  0
  8 32  1  6  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  3  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
> <DATABASE_ID>
CHEM019827

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=CC=CC(CCCC([O-])=O)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;/t15?,17-,19+,20+,21-,23-;/m0./s1

> <INCHI_KEY>
YTCZZXIRLARSET-VJRSQJMHSA-M

> <FORMULA>
C24H29NaO5

> <MOLECULAR_WEIGHT>
420.4738

> <EXACT_MASS>
420.191268713

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85264875913708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-[(2S,3R,4R,6S)-4-hydroxy-3-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl]butanoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.5970807350000005

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.785076344202643

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.200712677669536

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4193389705022175

> <JCHEM_POLAR_SURFACE_AREA>
89.82

> <JCHEM_REFRACTIVITY>
123.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-[(2S,3R,4R,6S)-4-hydroxy-3-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl]butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Beraprost sodium

> <CAS>
88475-69-8

$$$$