3D structure for (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL (DB07678)

42627296
  -OEChem-10051721073D

54 57  0     1  0  0  0  0  0999 V2000
    5.4779    1.9695   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -1.6214    0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    0.8345   -0.0191 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9559   -0.6612   -0.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5203   -1.0007    0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5452   -0.1947   -0.7243 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7602    0.8268   -0.4324 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3543    1.6434   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -1.3664    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    1.3233   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.4504    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -2.4924    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    1.3476    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.5539   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -2.7826    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.7967    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    0.2974   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -2.1283    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -0.0484   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.2589    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    0.8767   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    1.8751   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    2.1816    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    3.1803    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.9051   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.7245    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.5209   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.7534   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    1.4172   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.7190   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -2.3721    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -1.4617    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508    1.7472    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    1.8516   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -0.2367    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375   -0.9339   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -3.1017    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -2.7946   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    0.8232    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    1.2421    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    2.4131    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -2.7631    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -3.7967    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112    1.8334   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    1.2401   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -3.0789    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    0.7315   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -2.4952    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240    2.5101   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532    2.5954    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    1.2743    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    2.7840    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    3.4281    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391    4.1108    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 44  1  0  0  0  0
  2 20  1  0  0  0  0
  2 48  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07678

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(CC)=C(/[H])C1=C(O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@]([H])(O)[C@@]4(C)CC[C@]3([H])C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4-/t16-,17+,19-,21-,22-/m0/s1

> <INCHI_KEY>
ANAMDWGJXBYJEB-OPWFCKQNSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.4724

> <EXACT_MASS>
326.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002139479107312831

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60056384474903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-8-[(1Z)-but-1-en-1-yl]-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.313407056000001

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665474

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.668759133826596

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883997415699379

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
99.86549999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL (DB07678)

Structure for (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL (DB07678)