3D structure for Beclomethasone 17-monopropionate (DB14221)

62965
  -OEChem-06271918563D

65 68  0     1  0  0  0  0  0999 V2000
    1.8077   -1.7299    0.3955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.0463    0.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    1.9809    1.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.5059   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    0.9900    2.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -1.0859   -0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445   -1.9774    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    0.8229    0.1056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3033    0.1995   -1.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1846    0.5890   -1.0281 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8621    0.1292    0.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5386    0.2888   -0.2475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1404    0.5486   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    0.3162    1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    0.2818   -1.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0136    0.5955    1.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4034    0.5491    0.3435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9327    0.0615   -2.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    2.3779    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    0.4155   -2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    0.0101   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.9778    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    1.2602   -2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    2.0800    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    0.0258    1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -0.8013   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149    0.9842    1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676   -0.7807    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -1.6130   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -1.2439    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -3.0082    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952   -3.7039    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.8961   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    1.6799   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.5912   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -0.0821   -3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.7626    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.7912    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -0.7210   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    0.0751    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.4933   -3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -1.0248   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    2.7836   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    2.7873    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    2.8137   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    1.4948   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -0.0648   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    0.9451   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    2.2895   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    1.2824   -3.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.5235    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.3147    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    2.6202   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    0.3479    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    2.1986    2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -1.1715   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    1.8827    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    0.1004    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -1.1092    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -3.5894    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -2.9388    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    0.1483    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -3.7931   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940   -4.7095    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310   -3.1454    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 55  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 62  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14221

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
OHYGPBKGZGRQKT-XGQKBEPLSA-N

> <FORMULA>
C25H33ClO6

> <MOLECULAR_WEIGHT>
464.98

> <EXACT_MASS>
464.1965665

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.357284714059176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-10-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.286731019000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.123972494079855

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.518679626527199

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2979028044747767

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
121.01439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylic 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 Beclomethasone 17-monopropionate (DB14221)

Structure for Beclomethasone 17-monopropionate (DB14221)