Vitas-M small molecule compound
2-({[(5xi,9xi,13xi,17xi,18xi)-3-(acetyloxy)lup-20(29)-en-28-yl]oxy}carbonyl)benzoic acid
Catalog ID
STL526246
SMILES CC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC1(C2[C@@H](CC1)C(=C)C)COC(=O)c1ccccc1C(=O)O)C)C
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C40H56O6 MW 632.88 g/mol Purity >90% as per NMR
InChI
InChI=1S/C40H56O6/c1-24(2)26-15-20-40(23-45-35(44)28-12-10-9-11-27(28)34(42)43)22-21-38(7)29(33(26)40)13-14-31-37(6)18-17-32(46-25(3)41)36(4,5)30(37)16-19-39(31,38)8/h9-12,26,29-33H,1,13-23H2,2-8H3,(H,42,43)/t26-,29?,30?,31?,32?,33?,37-,38+,39+,40?/m0/s1InChIKey
IJEVCNPWWCDYER-MECLWMJQSA-NSynonyms
2((((1R3aS5aR5bR11aR11bR13aR)9acetoxy5a5b8811apentamethyl1(prop1en2yl)icosahydro1Hcyclopenta(a)chrysen3ayl)methoxy)carbonyl)benzoicacid
2((((5xi9xi13xi17xi18xi)3(acetyloxy)lup20(29)en28yl)oxy)carbonyl)benzoicacid
2(((1~(R)5~(a)~(R)5~(b)~(R)11~(a)~(R))9acetyloxy5~(a)5~(b)8811~(a)pentamethyl1prop1en2yl12345677~(a)9101111~(b)121313~(a)13~(b)hexadecahydrocyclopenta(a)chrysen3~(a)yl)methoxycarbonyl)benzoicacid
44663507
CC(=O)OC1CC(C@)2(C(C1(C)C)CC(C@@)1((C@@H)2CC(C@H)2(C@@)1(C)CC(C@@)1(C2(C@@H)(CC1)C(=C)C)COC(=O)c1ccccc1C(=O)O)C)C
InChI=1SC40H56O6c124(2)26152040(234535(44)28121091127(28)34(42)43)222138(7)29(33(26)40)13143137(6)181732(4625(3)41)36(45)30(37)161939(3138)8h912262933H11323H228H3(H4243)t2629?30?31?32?33?3738+39+40?m0s1
MFCD02058333
ZINC000070692099
ZINC000072332878
Check stock
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