3D structure for (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (DB07036)

16758226
  -OEChem-10051720553D

46 49  0     1  0  0  0  0  0999 V2000
   -0.2499    4.0443   -1.7899 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    4.2963    0.2060 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -0.7666   -0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5565   -0.2095    0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783   -3.7894    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766   -1.1878   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    1.4766    0.6201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0817    1.7805    0.8741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6979    2.1451   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    3.0399    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    3.4366   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -0.0264    0.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9792    0.6207    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -0.5641   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.3385    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    0.7201    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -1.6025   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.3255    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -0.3587    1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.6036   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.4831   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -2.8578   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -0.6440    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.8891   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -0.9091   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -5.0046   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    1.9985    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    1.9885    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    2.3336   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.5558   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    2.8500   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    3.8440    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -0.3939    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    1.6273    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.1512    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.5875   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -2.2907   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -3.2903   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.6569   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -0.6577    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -1.0925   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479    0.6560    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -5.6806    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -4.8224   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -5.4784   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3107   -1.3457   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 42  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07036

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC(F)(F)C[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1COC)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1

> <INCHI_KEY>
GPFRMIHXGMVMGF-BZSNNMDCSA-N

> <FORMULA>
C20H20F2O4

> <MOLECULAR_WEIGHT>
362.3672

> <EXACT_MASS>
362.132965538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00591074416122775

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69535760018511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-12-ol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.4726088843333325

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.980579090398875

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.310700190636277

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062423099139186

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
92.65829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-02 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 (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (DB07036)

Structure for (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (DB07036)