3D structure for Fluorometholone acetate (DBSALT001065)

240767
  -OEChem-10051723093D

61 64  0     1  0  0  0  0  0999 V2000
   -1.2192   -0.0560    1.2245 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    0.2143    1.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -2.5419   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -0.3345   -1.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745    0.0756    2.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    1.2018    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.4666   -0.6209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8722    0.8044   -0.4768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5794    0.6096   -0.9416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2448   -0.5163   -0.0828 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1029    0.1001   -0.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1075   -1.5576    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.8152   -0.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7211    1.8868   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -0.7040   -0.4359 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1712    1.5097   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.9318   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    1.7707   -1.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8670   -0.9599   -2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    0.6761   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.7526   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -1.2459   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -1.7216    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    3.1444   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    0.9025    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -2.1443    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152   -1.4874    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.1534    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.7875    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    0.8416    3.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    1.0744    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    0.3260   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -1.2708    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -2.5018    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -2.4745    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    2.8875   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    1.8858   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    1.5477   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    2.2884   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    2.6747   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    2.3332    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    1.4463   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -1.9922   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -0.9185   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.3569   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -2.3188   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -1.1192   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.7362   -2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -2.7336    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -1.9224   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    3.5868   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    3.8404   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    3.0738   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509    1.8734    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772   -2.1781    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -2.8316   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -2.4734    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153   -2.2669    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -0.1710    3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    1.4481    3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    1.3014    3.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 50  1  0  0  0  0
  4 21  2  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 29 30  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001065

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YRFXGQHBPBMFHW-SBTZIJSASA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])C[C@]([H])(C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
YRFXGQHBPBMFHW-SBTZIJSASA-N

> <FORMULA>
C24H31FO5

> <MOLECULAR_WEIGHT>
418.505

> <EXACT_MASS>
418.215552261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.158394638238576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl acetate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8619894059999997

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.75892500970734

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.64056766824526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3934007191970164

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
110.01919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Fluorometholone acetate (DBSALT001065)

Structure for Fluorometholone acetate (DBSALT001065)