3D structure for Estriol tripropionate (DB14641)

102232
  -OEChem-09011815343D

69 72  0     1  0  0  0  0  0999 V2000
   -3.9098   -1.7704    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    1.2576   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476   -1.5017   -1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    0.2951   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    2.4822    1.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769   -0.4678    1.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -0.9674    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1186    0.4400   -0.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3876    0.6146   -0.0030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1103   -0.7898   -0.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321   -0.4153   -0.9060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0816    1.3785    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.9905   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.6133    0.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6235   -1.8596   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    2.0236   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.3391    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -0.2369   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    2.1729   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.0041   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.2669   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    1.1648   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201   -2.0376    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766    2.1800    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -1.0910   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.1230   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437   -3.0981    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107    2.7686   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035   -3.4279    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0590    3.7893   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -0.0469    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736    0.1853    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5725   -0.1860    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.5795   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    0.4342    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -0.8061   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.1817   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    2.3520    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    1.5464    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -3.0114   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -1.8464   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    0.5224    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -2.2193    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -2.5423   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    2.2133   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    2.7861    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.3399    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -0.6552    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -2.3454    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    3.0952   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.2823    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.2266   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    2.1153   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612   -1.9087   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722   -2.7334    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248   -4.0014    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912    1.9540   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    3.2482   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029   -4.1960    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069   -3.8011   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8463   -2.5417    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6779    3.3365    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068    4.6209    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7224    4.1957   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775   -0.4212   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0476    1.2440    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164   -1.2425    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6493   -0.0092    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    0.4089    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  2  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 52  1  0  0  0  0
 22 26  2  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14641

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)CC)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])OC(=O)CC)OC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1

> <INCHI_KEY>
ONMZMZJEZHMWQL-REUUDLSRSA-N

> <FORMULA>
C27H36O6

> <MOLECULAR_WEIGHT>
456.5711

> <EXACT_MASS>
456.251188884

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.331887167746984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-1,7-bis(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl propanoate

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.565282379000001

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.607518138670807

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
122.60139999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-1,7-bis(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-2-yl propanoate

> <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 Estriol tripropionate (DB14641)

Structure for Estriol tripropionate (DB14641)