paclitaxel
AlkaPlorer ID: AK008074
Synonym: 'Epitaxol', 'MLS001097642', 'Taxol', '(-)-Paclitaxel', 'SMR000578108', 'Taxol A', '(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', 'Yewtaxan', '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', 'TAXOL', 'Paclitaxel', '7-epi-Taxol', 'taxol', 'Taxol; Paclitaxel', 'MLSMR'
IUPAC Name: [(1S,2S,3R,4S,7R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Structure
SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C1C2(C)C
InChI: 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
InChIKey: RCINICONZNJXQF-ZJLIJKIMSA-N
Source
Properties Information
Molecule Weight: 853.9180000000001
TPSA？: 224.78
MolLogP？: 4.310500000000005
Number of H-Donors: 4
Number of H-Acceptors: 14
RingCount: 7
Activities Information
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