taxol

the goodman group
university of cambridge

taxol

SMILES

CC1=C([C@@H](OC(C)=O)C2=O)C(C)(C)[C@@]([C@@H](OC(C3=CC=CC=C3)=O)[C@@]4([H])[C@@]2(C)[C@@H](O)C[C@@H]5[C@@]4(OC(C)=O)CO5)(O)C[C@@H]1OC([C@H](O)[C@@H](NC(C6=CC=CC=C6)=O)C7=CC=CC=C7)=O

Canonical SMILES CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)c3ccccc3)C4C5(COC5CC(O)C4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)C(O)C(NC(=O)c6ccccc6)c7ccccc7

InChI
InChI=1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33-,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
AuxInfo=1/1/N:12,27,55,13,14,23,44,61,50,43,45,60,62,49,51,42,46,59,63,48,52,18,3,20,1,26,38,36,58,40,2,19,17,6,35,34,7,9,11,8,56,39,33,5,10,16,4,54,28,47,24,53,15,57,41,37,25,21,22,29,30,31/E:(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/it:im/rA:63nCCCCCCCCCCCCCCOCCCCCOOCOOCCOOOOHCCCCOCCCOCCCCCOCCCCCONCCOCCCCCC/rB:s1;s2;s3;s4;d1s5;s6;s4;s8;s9;s7s10;s1;s5;s5;d11;s9;s16;s17;s10s18;s16;p17s20;P7;P10;P19;P4;s22;s26;d26;N2;N8;N16;N9;s29;s33;s34;s35;d33;s31;s30;s39;d39;d36;s42;d43;s44;s36d45;d38;d40;s48;d49;s50;s40d51;N34;N35;s38;s54;d56;s56;d58;s59;d60;s61;s58d62;/rC:.7034,.3665,0;.2909,-.348,0;.7034,-1.0625,0;1.5284,-1.0625,0;1.9409,-.348,0;1.5284,.3665,0;2.3417,.7299,0;2.3417,-1.4259,0;3.1039,-1.1102,0;3.4196,-.348,0;3.1039,.4142,0;.2909,1.081,0;2.6554,.0645,0;2.6554,-.7605,0;3.6873,.9976,0;3.6061,-1.7647,0;4.4241,-1.657,0;4.7398,-.8948,0;4.2376,-.2403,0;3.7138,-2.5826,0;4.5318,-2.475,0;2.3417,1.5549,0;4.003,.2354,0;4.8209,.3431,0;1.3149,-1.8593,0;3.0562,1.9674,0;3.7707,1.5549,0;3.0562,2.7924,0;-.5341,-.348,0;2.3417,-2.2509,0;3.0228,-2.3481,0;3.9008,-.8967,0;-1.2486,.0645,0;-1.963,-.348,0;-2.6775,.0645,0;-3.392,-.348,0;-1.2486,.8895,0;3.4353,-3.0625,0;1.7584,-2.8343,0;.9615,-2.6207,0;1.9719,-3.6312,0;-4.1065,.0645,0;-4.8209,-.348,0;-4.8209,-1.173,0;-4.1065,-1.5855,0;-3.392,-1.173,0;4.2322,-3.2761,0;.549,-1.9063,0;-.276,-1.9063,0;-.6885,-2.6207,0;-.276,-3.3352,0;.549,-3.3352,0;-1.963,-1.173,0;-2.6775,.8895,0;3.0228,-3.777,0;-3.392,1.302,0;-4.1065,.8895,0;-3.392,2.127,0;-2.6775,2.5395,0;-2.6775,3.3645,0;-3.392,3.777,0;-4.1065,3.3645,0;-4.1065,2.5395,0;

MInChI v0.9
MInChIxe1 C47H51NO14 c1xh25xh31xl 60xh43xl56xr 36xl52xr35xl 28xh16xh10xh 7xh11xh17xh2 8xr48xh41xl5 4xr29xh18xh1 2xh8xh13xh19 xh29xr23xh47 xl57xr40xl61 xh42xl55xr30 xh20xh14xh9x h15xh21xh30x r38xh45xl6xc 32xl51xr22xh 33xh46xl38xc 24xh58xh33xr 62xh27xl3xr5 0xr39xl53xr3 7xl59xh26xl2 xr49xr34xl25 xr44xl47xc4x r5xsh7xh21xc 31xh33xc35xh 38xc40xc51xh 52xc57Hxc22x h24H2xc1xh6H 3xcxlHxc48xc 54xrxst31xhx c32xhxc33xhx c35xhxc36xpx c37xpxc38xhx c40xhxc45xpx c46xhxc47xpx sm0xss1

Structure files

MOL file ; PDB file

Updated: 9 June 2006