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| CAS No.: | 95258-11-0 |
| Molecular Formula | C₂₉H₃₈O₁₆ |
| Molecular Weight | 642.6g/mol |
| Purity | HPLC>98% |
| Chemical Family | Diterpenoids |
IUPAC Name: methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(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-11-ene-17-carboxylate
InChI: InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3/t9-,11-,13+,14+,16+,17-,18+,19+,20+,21+,22+,23-,25+,27-,28+,29?/m0/s1
InChIKey: BYBDRFPMKPUWDZ-TXPSYQKCSA-N
Canonical SMILES: CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC
Isomeric SMILES: C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC
Synonyms: Yadanzioside F; 95258-11-0; BRN 5700475; Methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(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-11-ene-17-carboxylate; Picras-1-en-21-oic acid, 15-(acetyloxy)-11,12-dihydroxy-3,16-dioxo-13,20-epoxy-2-(beta-D-glucopyranosyloxy)-, methyl ester, (11-beta,12-alpha,15-beta)-; Yadanzioside-F; DTXSID10915050; DA-59204; …
Botanical Source: Brucea javanica(L.) Merr.
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