Mrv1718003261823112D          

 25 28  0  0  0  0            999 V2000
    0.0972    2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    1.0922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3152    0.4471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5098    0.4471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0241    1.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    1.8964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6454    0.9692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9468    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3152   -0.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5098   -0.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9222   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    1.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    1.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  3  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  4  1  0  0  0  0
 14  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
  3 15  1  1  0  0  0
  8 16  1  1  0  0  0
  7 17  1  1  0  0  0
  4 18  1  1  0  0  0
  7 19  1  0  0  0  0
 19 18  1  0  0  0  0
 13 20  1  6  0  0  0
 12 21  1  6  0  0  0
 11 22  1  1  0  0  0
  5 23  1  6  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13851

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OCC)[C@@H]2C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1

> <INCHI_KEY>
NLYNIRQVMRLPIQ-XQLAAWPRSA-N

> <FORMULA>
C17H28O5

> <MOLECULAR_WEIGHT>
312.406

> <EXACT_MASS>
312.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.080739902382575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.838199974999999

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9405982529543935

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
79.4091

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13851

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Artemotil

> <SYNONYMS>
Arteether; Artemotil; beta-Arteether; beta-Dihydroartemisinin ethyl ether; Dihydroartemisinin ethyl ether

$$$$