Mrv1572004221605312D          

 45 48  0  0  1  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5233   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0552   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9627   -1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4309   -1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749   -1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6188   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   -2.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8385   -2.8436    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.6760   -2.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9374   -1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870   -0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067   -2.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3703   -3.4743    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 16  1  1  6  0  0  0
 16 11  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  2  0  0  0  0
 18  7  1  0  0  0  0
 18 13  2  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20  6  2  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26  2  1  1  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  1  0  0  0
 27 14  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 16  1  0  0  0  0
 29 24  1  1  0  0  0
 29 27  1  0  0  0  0
 28 30  1  6  0  0  0
 31 19  2  0  0  0  0
 23 32  1  1  0  0  0
 33 24  2  0  0  0  0
 34 25  2  0  0  0  0
 29 35  1  6  0  0  0
 39 15  1  0  0  0  0
 39 25  1  0  0  0  0
 40 20  1  0  0  0  0
 40 36  1  0  0  0  0
 40 37  2  0  0  0  0
 40 38  2  0  0  0  0
 16 42  1  1  0  0  0
 21 43  1  1  0  0  0
 22 44  1  6  0  0  0
 23 45  1  6  0  0  0
M  CHG  2  36  -1  41   1
M  END
> <DATABASE_ID>
CHEM019204

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@]([H])(O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C1=CC(=CC=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1

> <INCHI_KEY>
RPBJOYICBFNIMN-RDWMNNCQSA-M

> <FORMULA>
C29H32FNaO9S

> <MOLECULAR_WEIGHT>
598.61

> <EXACT_MASS>
598.16487623

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.50853642306453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-({2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}carbonyl)benzene-1-sulfonate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
1.2153805228312657

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.440723580234668

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.519146359910984

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3933772467322623

> <JCHEM_POLAR_SURFACE_AREA>
158.1

> <JCHEM_REFRACTIVITY>
141.81569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-({2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}carbonyl)benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dexamethazone metasulfobenzoate sodium

> <CAS>
3936-02-5

$$$$