3D structure for (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol (DB07530)

10457944
  -OEChem-10051721043D

65 66  0     1  0  0  0  0  0999 V2000
    6.7731    0.3683   -2.2185 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930   -1.1460   -1.3765 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610   -1.5513   -1.5745 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -2.0790    1.0585 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -0.5781    2.4389 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304   -1.6621    1.1291 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1625   -2.9653   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5089    0.7288    1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156    0.9908    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    1.2183    0.3100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8267    0.1960    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    1.1556   -0.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1359    2.2624   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    2.2727   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    0.6069    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    1.9290    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.7607   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -0.6769    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    0.5410   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    1.6497    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339    0.5811   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.0641    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803   -0.0164   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    0.0210   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9952   -0.6109   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1038    0.6609    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6636   -1.6708   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3158    0.0372    1.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4782   -1.4406    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898    0.5801    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -0.0229    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640   -0.5921   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061   -1.0910    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    1.6234    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    3.2654   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    1.9834   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    3.2426   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    2.1209   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    0.1127   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -0.1737    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    2.2615    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    1.2662    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    2.8344    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -1.4224   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -0.2234   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -1.4232   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -1.2576    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -1.3857    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -0.0803    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.0536   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    2.4297   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    2.1446    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    1.1039    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -0.5068   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168    0.1862   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7060   -1.0485   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    0.5172    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632    1.7368    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7341   -1.6891   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2007    0.1604    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3485   -1.8605    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086   -2.0004    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2003   -2.9568   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2463    0.3201    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    1.3113    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 33  1  0  0  0  0
  6 33  1  0  0  0  0
  7 27  1  0  0  0  0
  7 63  1  0  0  0  0
  8 28  1  0  0  0  0
  8 64  1  0  0  0  0
  9 31  1  0  0  0  0
  9 65  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 30  3  0  0  0  0
 23 24  2  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07530

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC[C@](C)(CCC#CC(O)(C(F)(F)F)C(F)(F)F)C1(C)C)\C=C\C=C1C[C@](O)([H])C[C@@](O)([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1

> <INCHI_KEY>
PCHUQQNKOFNVDU-OSXMSNBXSA-N

> <FORMULA>
C24H32F6O3

> <MOLECULAR_WEIGHT>
482.4995

> <EXACT_MASS>
482.22556412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7875364493787916

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59355471651992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.9814749303333326

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.811642755307322

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.431013816764803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.749516939359207

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
115.81649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol (DB07530)

Structure for (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol (DB07530)