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| CAS No.: | 69687-69-0 |
| Molecular Formula | C₃₂H₄₂O₁₆ |
| Molecular Weight | 682.7g/mol |
| Purity | HPLC>98% |
| Chemical Family | Diterpenoids |
IUPAC Name: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
InChI: InChI=1S/C32H42O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h6,13,15-16,18-21,23-26,28,33,36-40H,7-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+,24+,25+,26-,28-,30-,31+,32?/m0/s1
InChIKey: JMEAKUYWADWLJX-NTTKDRKVSA-N
Canonical SMILES: CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O
Isomeric SMILES: CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Synonyms: Bruceoside B; 69687-69-0; Methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate; Picras-3-en-21-oic acid, 11,12-dihydroxy-2,16-dioxo-13,20-epoxy-3-(beta-D-glucopyranosyloxy)-15-((3-methyl-1-oxo-2-butenyl)oxy)-, methyl ester, (11-beta,12-alpha,15-beta)-; DTXSID60989847; Methyl 3-(hexopyranosyloxy)-11,12-dihydroxy-15-[(3-methylbut-2-enoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
Botanical Source: Brucea javanica(L.) Merr.
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