Marvin 06220621572D 63 69 0 0 1 0 999 V2000 0.8458 -1.1897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5189 -0.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1510 0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 1.2363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3625 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0969 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -1.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 -2.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 1.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 -2.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 -3.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 -4.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -4.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 -4.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 -3.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 -2.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 3.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -0.4368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8776 -1.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 0.3068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8776 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.6413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3625 -1.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 0.6693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5189 1.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 -0.4368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8655 -0.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1161 -0.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7049 0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4194 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4194 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7049 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -0.3725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2595 0.0235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8306 0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -1.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 0.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 2.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 3.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 3.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 2.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 2.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 0.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 8 7 1 0 0 0 0 7 10 1 0 0 0 0 42 6 1 0 0 0 0 5 6 1 0 0 0 0 9 8 1 0 0 0 0 34 42 1 0 0 0 0 34 9 1 0 0 0 0 1 34 1 0 0 0 0 30 1 1 0 0 0 0 40 3 1 0 0 0 0 38 3 1 0 0 0 0 2 40 1 0 0 0 0 32 38 1 0 0 0 0 30 2 1 0 0 0 0 2 11 1 1 0 0 0 30 32 1 0 0 0 0 4 32 1 0 0 0 0 4 5 1 0 0 0 0 2 12 1 6 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 13 2 0 0 0 0 1 17 1 6 0 0 0 16 4 2 0 0 0 0 5 26 1 1 0 0 0 8 43 1 6 0 0 0 24 17 1 0 0 0 0 23 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 28 1 0 0 0 0 28 27 2 0 0 0 0 28 29 1 0 0 0 0 30 31 1 6 0 0 0 32 33 1 1 0 0 0 34 35 1 1 0 0 0 42 36 1 0 0 0 0 42 37 1 0 0 0 0 38 39 1 1 0 0 0 40 41 1 1 0 0 0 11 41 1 0 0 0 0 52 43 1 0 0 0 0 44 45 2 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 49 1 0 0 0 0 51 48 1 0 0 0 0 49 48 2 0 0 0 0 51 50 1 0 0 0 0 52 50 1 0 0 0 0 50 54 1 6 0 0 0 51 55 1 6 0 0 0 52 53 2 0 0 0 0 62 55 1 0 0 0 0 61 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 61 60 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 M END > CHEBI:45863 > paclitaxel > A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. > 3 > CHEBI:7887; CHEBI:45862 > Taxol A; TAXOL; paclitaxel; Paclitaxel; 5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine; (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester > 4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate > C47H51NO14 > 853.90618 > 853.33096 > 0 > [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C > InChI=1S/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 > RCINICONZNJXQF-MZXODVADSA-N > 33069-62-4 > 33069-62-4 > DB01229 > C07394 > D00491 > C00002365 > TA1 > Paclitaxel $$$$