3D structure for N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide (DB07084)

3943211
  -OEChem-10051720563D

57 59  0     0  0  0  0  0  0999 V2000
    1.3297   -0.9857    1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    1.5995    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -2.6548    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    2.8964    0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565   -1.3750    0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332    1.2104    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    0.7893   -1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -0.9503   -0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -0.3616    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.0389    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -2.4091    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    3.0173    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -2.8670    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    3.3995    1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.0175    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   -0.2901   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -3.0565    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    3.2092    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -2.7913    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    2.6357    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    1.7578   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -0.9129   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.4878   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    1.0929   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -1.7287   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    1.0473   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -1.1595   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    0.2239   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058   -0.3950   -1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266   -1.4511   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -2.6968    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -2.8654    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    3.3095   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    3.5181    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -3.9333    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -2.2903    2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    2.9618    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    4.4899    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -2.0962    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -2.4811    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -4.1254    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    4.2971    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    2.7687    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -3.2300   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -3.2242    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    2.9892    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    2.9483   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    2.8375   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.7214   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -2.8120   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014    2.1210   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -1.9611   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -1.7979   -2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    0.6641   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2529   -1.9584   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936   -0.9875   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901   -2.1805   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 29  2  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07084

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C2OCCOCCOC3=C(OCCOCCOC2=C1)C=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)

> <INCHI_KEY>
YHKGWOJTUMJPNW-UHFFFAOYSA-N

> <FORMULA>
C22H27NO7

> <MOLECULAR_WEIGHT>
417.4523

> <EXACT_MASS>
417.178752223

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.317636314861928e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
45.328216704742545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(22),9,11,13,23,25-hexaen-11-yl}acetamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.1165160333333324

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.47865587792885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63951614535986

> <JCHEM_POLAR_SURFACE_AREA>
84.48000000000002

> <JCHEM_REFRACTIVITY>
110.98080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 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 N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide (DB07084)

Structure for N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide (DB07084)