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13-epi-10-Deacetyl baccatin III , CAS No.172018-16-5
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Basic Description
| Synonyms | [2aR-(2aalpha,4beta,4abeta,6beta,9beta,11alpha,12alpha,12aalpha,12balpha)]-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one | DTXS |
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| Shipped In | Normal |
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Names and Identifiers
| IUPAC Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
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| INCHI | InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18+,19-,21-,22+,24+,27-,28+,29-/m1/s1 |
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| InChi Key | YWLXLRUDGLRYDR-LHDQCKIRSA-N |
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| Canonical SMILES | CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O |
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| 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]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O |
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| PubChem CID | 5317065 |
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| Molecular Weight | 544.59 |
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