Mrv1572004221604482D          

 45 47  0  0  1  0            999 V2000
    1.6621    3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -1.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2256   -2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -1.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7494   -0.1171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100   -0.8432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0934    0.3684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6955   -0.9364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249   -0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -0.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3987    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -0.5527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418   -1.0382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297   -0.8930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4051   -2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    1.0459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0804   -1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    1.6973    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.7464   -2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903   -1.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -0.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -0.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  9  2  0  0  0  0
 18  3  1  1  0  0  0
 19  4  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 20  2  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 20  1  0  0  0  0
 29  5  1  6  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  1  0  0  0
 30 14  1  0  0  0  0
 30 27  1  0  0  0  0
 31  7  1  6  0  0  0
 31 16  1  0  0  0  0
 31 22  1  0  0  0  0
 31 30  1  0  0  0  0
 32 19  2  0  0  0  0
 23 33  1  1  0  0  0
 24 34  1  6  0  0  0
 35 28  2  0  0  0  0
 36 28  1  0  0  0  0
 37 19  1  0  0  0  0
 25 37  1  6  0  0  0
 18 39  1  6  0  0  0
 21 40  1  1  0  0  0
 22 41  1  1  0  0  0
 23 42  1  6  0  0  0
 24 43  1  6  0  0  0
 25 44  1  1  0  0  0
 27 45  1  6  0  0  0
M  CHG  2  36  -1  38   1
M  END
> <DATABASE_ID>
CHEM018390

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@@]1(C[C@@]2(C)[C@@]([H])(C[C@@]([H])(O)[C@@]3([H])[C@@]4(C)CC[C@@]([H])(O)[C@@]([H])(C)[C@]4([H])CC[C@]23C)\C1=C(/CCC=C(C)C)C([O-])=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/q;+1/p-1/b26-20-;/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1

> <INCHI_KEY>
HJHVQCXHVMGZNC-JCJNLNMISA-M

> <FORMULA>
C31H47NaO6

> <MOLECULAR_WEIGHT>
538.701

> <EXACT_MASS>
538.32703351

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.30996410791373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-[(1S,2S,5R,6S,7S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methylhept-5-enoate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.4219138163333325

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.892605767976843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.664285160917447

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20031955057054673

> <JCHEM_POLAR_SURFACE_AREA>
106.89

> <JCHEM_REFRACTIVITY>
154.96040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-[(1S,2S,5R,6S,7S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methylhept-5-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fusidate sodium

> <CAS>
751-94-0

$$$$