Taxol; 7-Epimer, 10-de-Ac, 10-ketone
AlkaPlorer ID: AK315077
Synonym: 10-Deacetyl-10-oxo-7-epi-taxol
IUPAC Name: [4-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Structure
SMILES: CC(=O)OC12COC1CC(O)C1(C)C(=O)C(=O)C3=C(C)C(OC(=O)C(O)C(N=C(O)C4=CC=CC=C4)C4=CC=CC=C4)CC(O)(C(OC(=O)C4=CC=CC=C4)C21)C3(C)C
InChI: InChI=1S/C45H47NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5H3,(H,46,52)
InChIKey: CJCYABFPESVRKC-UHFFFAOYSA-N
Source
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Properties Information
Molecule Weight: 809.8650000000001
TPSA？: 215.55
MolLogP？: 3.947900000000004
Number of H-Donors: 4
Number of H-Acceptors: 13
RingCount: 7
Activities Information
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