
 Docetaxel trihydrate

120122  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.4201   -0.7235   -1.4543 C   0  0  0  0  0
    3.4422    0.2226   -1.7382 C   0  0  0  0  0
    3.1811    1.7080   -2.0073 C   0  0  0  0  0
    4.0740    2.8431   -1.3810 C   0  0  0  0  0
    4.7467    3.5254   -2.1720 O   0  0  0  0  0
    4.1137    3.1893    0.1589 C   0  0  0  0  0
    4.9199    4.5903    0.2276 C   0  0  0  0  0
    5.3410    5.0732    1.6324 C   0  0  0  0  0
    6.1095    3.9178    2.2009 C   0  0  0  0  0
    5.1306    2.7510    2.5340 C   0  0  0  0  0
    4.8950    2.1072    1.1102 C   0  0  0  0  0
    4.3833    0.6457    1.3264 C   0  0  0  0  0
    4.7912   -0.5293    0.2191 C   0  0  0  0  0
    4.9245   -0.1590   -1.3411 C   0  0  0  0  0
    6.0780    0.8363   -1.6516 C   0  0  0  0  0
    5.4624   -1.3857   -2.1872 C   0  0  0  0  0
    3.8702   -1.8159    0.3257 C   0  0  0  0  0
    2.9604   -2.1005   -0.9312 C   0  0  0  0  0
    1.9672   -3.0796   -0.6349 O   0  0  0  0  0
    2.4649   -4.3497   -0.6346 C   0  0  0  0  0
    3.6418   -4.6451   -0.8187 O   0  0  0  0  0
    1.3964   -5.3801   -0.3128 C   0  0  0  0  0
    1.6258   -5.8332    1.1510 C   0  0  0  0  0
    0.9203   -4.9619    2.1839 C   0  0  0  0  0
   -0.4794   -4.9717    2.3233 C   0  0  0  0  0
   -1.1099   -4.1829    3.2858 C   0  0  0  0  0
   -0.3485   -3.3910    4.1402 C   0  0  0  0  0
    1.0383   -3.3842    4.0243 C   0  0  0  0  0
    1.6696   -4.1515    3.0449 C   0  0  0  0  0
    1.2507   -7.2328    1.3361 N   0  0  0  0  0
    1.7543   -8.0375    2.3147 C   0  0  0  0  0
    1.1619   -9.0525    2.6491 O   0  0  0  0  0
    2.9077   -7.5713    2.8478 O   0  0  0  0  0
    3.3612   -7.9590    4.1701 C   0  0  0  0  0
    3.1771   -9.4394    4.5219 C   0  0  0  0  0
    4.8635   -7.6402    4.2063 C   0  0  0  0  0
    2.6321   -7.0645    5.1779 C   0  0  0  0  0
    0.0602   -4.9867   -0.6108 O   0  0  0  0  0
    6.1232   -0.9236    0.6353 O   0  0  0  0  0
    3.0060    0.7603    1.7565 O   0  0  0  0  0
    2.6682    0.2434    3.0006 C   0  0  0  0  0
    3.3777   -0.5522    3.5905 O   0  0  0  0  0
    1.3541    0.7227    3.5400 C   0  0  0  0  0
    0.5600    1.7163    2.9426 C   0  0  0  0  0
   -0.7172    2.0374    3.4214 C   0  0  0  0  0
   -1.2165    1.3987    4.5499 C   0  0  0  0  0
   -0.4253    0.4656    5.2108 C   0  0  0  0  0
    0.8479    0.1403    4.7190 C   0  0  0  0  0
    6.3268    2.4545    3.5336 C   0  0  0  0  0
    6.5422    3.9336    3.5887 O   0  0  0  0  0
    3.8679    3.2044    3.1230 O   0  0  0  0  0
    3.6643    3.0561    4.4607 C   0  0  0  0  0
    3.9742    2.0662    5.1096 O   0  0  0  0  0
    2.9791    4.2540    5.0443 C   0  0  0  0  0
    4.1779    5.6502   -0.3770 O   0  0  0  0  0
    2.6618    3.5124    0.5292 C   0  0  0  0  0
    1.8082    2.0192   -1.8042 O   0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0
    0.3878   -1.5344   -0.1713 H   0  0  0  0  0
   -0.3799   -0.0332   -0.9343 H   0  0  0  0  0
    0.9903   -0.8124    1.4436 H   0  0  0  0  0
    3.3473    1.8204   -3.0886 H   0  0  0  0  0
    5.8522    4.4851   -0.3445 H   0  0  0  0  0
    4.4759    5.3773    2.2310 H   0  0  0  0  0
    5.9716    5.9650    1.5468 H   0  0  0  0  0
    6.9800    3.6834    1.5675 H   0  0  0  0  0
    5.9014    1.9808    0.7086 H   0  0  0  0  0
    4.9509    0.3158    2.2102 H   0  0  0  0  0
    6.1082    1.0684   -2.7233 H   0  0  0  0  0
    7.0532    0.4071   -1.3813 H   0  0  0  0  0
    6.0752    1.7800   -1.1347 H   0  0  0  0  0
    4.8674   -1.5400   -3.0938 H   0  0  0  0  0
    5.5190   -2.3151   -1.6121 H   0  0  0  0  0
    6.4928   -1.2541   -2.5421 H   0  0  0  0  0
    3.2373   -1.7650    1.2168 H   0  0  0  0  0
    4.4943   -2.6994    0.5106 H   0  0  0  0  0
    3.5056   -2.5190   -1.7746 H   0  0  0  0  0
    1.6048   -6.2202   -0.9869 H   0  0  0  0  0
    2.7039   -5.7855    1.3545 H   0  0  0  0  0
   -1.0946   -5.5934    1.6761 H   0  0  0  0  0
   -2.1930   -4.1921    3.3709 H   0  0  0  0  0
   -0.8394   -2.7819    4.8938 H   0  0  0  0  0
    1.6412   -2.7842    4.7000 H   0  0  0  0  0
    2.7558   -4.1239    2.9837 H   0  0  0  0  0
    0.3332   -7.5175    1.0213 H   0  0  0  0  0
    2.1244   -9.6914    4.6858 H   0  0  0  0  0
    3.7010   -9.6924    5.4504 H   0  0  0  0  0
    3.5538  -10.0860    3.7226 H   0  0  0  0  0
    5.0555   -6.6000    3.9186 H   0  0  0  0  0
    5.4097   -8.2659    3.4903 H   0  0  0  0  0
    5.2893   -7.8072    5.2020 H   0  0  0  0  0
    2.8689   -6.0098    4.9979 H   0  0  0  0  0
    2.9091   -7.3025    6.2096 H   0  0  0  0  0
    1.5467   -7.1609    5.0745 H   0  0  0  0  0
   -0.0265   -4.0576   -0.3078 H   0  0  0  0  0
    6.0477   -1.4579    1.4504 H   0  0  0  0  0
    0.9028    2.2473    2.0784 H   0  0  0  0  0
   -1.3253    2.7772    2.9054 H   0  0  0  0  0
   -2.2147    1.6325    4.9126 H   0  0  0  0  0
   -0.8052   -0.0236    6.1063 H   0  0  0  0  0
    1.4453   -0.5892    5.2607 H   0  0  0  0  0
    7.1976    1.9336    3.1161 H   0  0  0  0  0
    6.1333    2.0497    4.5254 H   0  0  0  0  0
    2.6717    4.9504    4.2603 H   0  0  0  0  0
    3.6727    4.7675    5.7150 H   0  0  0  0  0
    2.0879    3.9361    5.5912 H   0  0  0  0  0
    4.2601    5.5246   -1.3426 H   0  0  0  0  0
    2.1836    4.1500   -0.2250 H   0  0  0  0  0
    2.5470    4.0406    1.4760 H   0  0  0  0  0
    2.0725    2.6093    0.5563 H   0  0  0  0  0
    1.3201    1.4807   -2.4639 H   0  0  0  0  0
    1.9700    0.0000    0.0000 H   0  0  0  0  0
    0.6762    0.9144    0.0000 H   0  0  0  0  0
    1.9700    0.0000    0.0000 H   0  0  0  0  0
    0.6762    0.9144    0.0000 H   0  0  0  0  0
    1.9700    0.0000    0.0000 H   0  0  0  0  0
    0.6762    0.9144    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 62  1  0  0  0
  1 63  1  0  0  0
  1 64  1  0  0  0
  2 19  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 58  1  0  0  0
  4 65  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 57  1  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  8 66  1  0  0  0
  9 10  1  0  0  0
  9 67  1  0  0  0
  9 68  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 69  1  0  0  0
 11 50  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 70  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 71  1  0  0  0
 14 18  1  0  0  0
 14 40  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 72  1  0  0  0
 16 73  1  0  0  0
 16 74  1  0  0  0
 17 75  1  0  0  0
 17 76  1  0  0  0
 17 77  1  0  0  0
 18 19  1  0  0  0
 18 78  1  0  0  0
 18 79  1  0  0  0
 19 20  1  0  0  0
 19 80  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 39  1  0  0  0
 23 24  1  0  0  0
 23 81  1  0  0  0
 24 31  1  0  0  0
 24 25  1  0  0  0
 24 82  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 83  1  0  0  0
 27 28  2  0  0  0
 27 84  1  0  0  0
 28 29  1  0  0  0
 28 85  1  0  0  0
 29 30  2  0  0  0
 29 86  1  0  0  0
 30 87  1  0  0  0
 31 32  1  0  0  0
 31 88  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36 89  1  0  0  0
 36 90  1  0  0  0
 36 91  1  0  0  0
 37 92  1  0  0  0
 37 93  1  0  0  0
 37 94  1  0  0  0
 38 95  1  0  0  0
 38 96  1  0  0  0
 38 97  1  0  0  0
 39 98  1  0  0  0
 40 99  1  0  0  0
 41 42  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45100  1  0  0  0
 46 47  2  0  0  0
 46101  1  0  0  0
 47 48  1  0  0  0
 47102  1  0  0  0
 48 49  2  0  0  0
 48103  1  0  0  0
 49104  1  0  0  0
 50 51  1  0  0  0
 50105  1  0  0  0
 50106  1  0  0  0
 52 53  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55107  1  0  0  0
 55108  1  0  0  0
 55109  1  0  0  0
 56110  1  0  0  0
 57111  1  0  0  0
 57112  1  0  0  0
 57113  1  0  0  0
 58114  1  0  0  0
 59115  1  0  0  0
 59116  1  0  0  0
 60117  1  0  0  0
 60118  1  0  0  0
 61119  1  0  0  0
 61120  1  0  0  0
M  END

>  <Chemical Name>
Docetaxel trihydrate

>  <PubChem CID>
148123

>  <Formula>
C43H59NO17

>  <Molecular Weight>
861.935000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O

>  <Isomeric SMILES>
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O

>  <InChI Std. ID>
InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1

>  <InChI Key>
XCDIRYDKECHIPE-QHEQPUDQSA-N

