Vitas-M small molecule compound
2,2'-[(5xi,9xi,13xi,17xi,18xi,19xi)-lup-20(29)-ene-3,28-diylbis(oxycarbonyl)]dibenzoate
Catalog ID
STL552787
SMILES [O-]C(=O)c1ccccc1C(=O)OCC12CCC(C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)OC(=O)c1ccccc1C(=O)[O-])C(=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 C46H56O8 MW 736.95 g/mol Purity >90% as per NMR
InChI
InChI=1S/C46H58O8/c1-27(2)28-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50/h8-15,28,33-37H,1,16-26H2,2-7H3,(H,47,48)(H,49,50)/p-2/t28?,33InChIKey
MONAOJUXJOXWQB-SGDDSLAFSA-LSynonyms
(O)C(=O)c1ccccc1C(=O)OC(C@@)12CC(C@H)((C@H)2C2(C@)(CC1)(C)(C@)1(C)CCC3(C@)((C@H)1CC2)(C)CC(C@@H)(C3(C)C)OC(=O)c1ccccc1C(=O)(O))C(=C)C(Na+)(Na+)
135640855
2(((5~(a)~(R)5~(b)~(R)11~(a)~(R))9(2carboxylatobenzoyl)oxy5~(a)5~(b)8811~(a)pentamethyl1prop1en2yl12345677~(a)9101111~(b)121313~(a)13~(b)hexadecahydrocyclopenta(a)chrysen3~(a)yl)methoxycarbonyl)benzoate
22((5xi9xi13xi17xi18xi19xi)lup20(29)ene328diylbis(oxycarbonyl))dibenzoate
InChI=1SC46H58O8c127(2)28182346(265340(51)31141081229(31)38(47)48)252444(6)33(37(28)46)16173543(5)212036(42(34)34(43)192245(3544)7)5441(52)32151191330(32)39(49)50h815283337H11626H227H3(H4748)(H4950)p2t28?33?34?35?36?37?4344+45+46?m0s1
sodium2((((1R3aS5aR5bR9S11aR11bR13bS)9((2carboxylatobenzoyl)oxy)5a5b8811apentamethyl1(prop1en2yl)icosahydro1Hcyclopenta(a)chrysen3ayl)methoxy)carbonyl)benzoate
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