Mrv1572004221606152D          

 34 37  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
   10.4309   -1.0967    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
    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
    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  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
    3.3897   -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
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  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
    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
    9.3385   -2.0179    0.0000 O   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
    6.8714    0.5519    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
    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
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13  1  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  1  0  0  0
 21  8  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  1  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 20  1  1  0  0  0
 24 22  1  0  0  0  0
 23 25  1  6  0  0  0
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 27 16  2  0  0  0  0
 19 28  1  1  0  0  0
 29 20  2  0  0  0  0
 24 30  1  6  0  0  0
 31 12  1  0  0  0  0
 31 14  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 19 34  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019945

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C12CC(=C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)C2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17?,18?,19-,21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
DEFOZIFYUBUHHU-CODDRGOBSA-N

> <FORMULA>
C24H29FO6

> <MOLECULAR_WEIGHT>
432.488

> <EXACT_MASS>
432.194816817

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.61699491837916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.8530030089999996

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.646072698618951

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.115437034681895

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3936545302549996

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
111.34489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluprednidene acetate

> <CAS>
1255-35-2

$$$$