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| CAS No.: | 14907-98-3 |
| Molecular Formula | C₂₆H₃₂O₁₁ |
| Molecular Weight | 520.5g/mol |
| Purity | HPLC>98% |
| Chemical Family | Diterpenoids |
IUPAC Name: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
InChI: InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
InChIKey: ZZZYHIMVKOHVIH-VILODJCFSA-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)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
Synonyms: Brusatol; 14907-98-3; Yatansin; (+)-Brusatol; CHEBI:3197; CHEMBL459546; NSC 172924; BRN 1444847; …
Botanical Source: Brucea javanica(L.) Merr.
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