3D structure for 17α,20ξ,21-trihydroxy-5ξ-pregn-1-en-3,11-dione(M-XVIII)

101913094
  -OEChem-10241918153D

56 59  0     1  0  0  0  0  0999 V2000
   -3.2905    0.4202   -1.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -2.4550    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999    0.4139   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -2.2843    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   -0.5085   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    0.0476    0.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0460    1.2304   -0.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3889    1.1178    0.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0315   -0.2002   -0.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3056    0.5237   -0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5182   -0.3628    0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8678    2.4629    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -1.2323   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    2.0347   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    2.3471   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.9181   -0.1762 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0850   -1.3928    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    2.2107    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.1287    1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -0.2013    0.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6040   -0.5718    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895    0.8332    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -1.5509   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -1.6685   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.4209   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -1.5823   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    1.2348   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    1.0857    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -0.1367   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    3.3222   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    2.7584    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.2175   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -2.1393   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    2.2349    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    2.6272   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    3.2485    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    2.5017   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    0.9802   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    3.0757   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    2.2464    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    0.7518    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840   -0.3253    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -0.9825    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816   -0.1075    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.2649    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -0.6928    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -1.4738    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.8444    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    1.6931   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -2.4519   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    0.7675   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.8041   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -2.2216    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -2.4644   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830   -0.0751   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023   -3.2168   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 55  1  0  0  0  0
  4 24  1  0  0  0  0
  4 56  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02862

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,12,14-15,17-18,22,25-26H,3-4,6,8-11H2,1-2H3/t12-,14-,15-,17?,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
YKQDRSAOXBPFTF-RCUGDYLNSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90093651838584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5aS,9aR,9bS,11aS)-1-(1,2-dihydroxyethyl)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.0891623386666667

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.312312562377844

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.99026565068551

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9765358169143195

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.5081

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <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 17α,20ξ,21-trihydroxy-5ξ-pregn-1-en-3,11-dione(M-XVIII)

Structure for 17α,20ξ,21-trihydroxy-5ξ-pregn-1-en-3,11-dione(M-XVIII)