Vitas-M small molecule compound
(5xi,9xi,13xi,17xi,18xi,19xi)-3-hydroxylup-20(29)-en-28-yl 3-(acetyloxy)benzoate
Catalog ID
STL578379
SMILES CC(=O)Oc1cccc(c1)C(=O)OCC12CCC(C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)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 C39H56O5 MW 604.87 g/mol Purity >90% as per NMR
InChI
InChI=1S/C39H56O5/c1-24(2)28-14-19-39(23-43-34(42)26-10-9-11-27(22-26)44-25(3)40)21-20-37(7)29(33(28)39)12-13-31-36(6)17-16-32(41)35(4,5)30(36)15-18-38(31,37)8/h9-11,22,28-33,41H,1,12-21,23H2,2-8H3/t28?,29?,30?,31?,32?,33?,36-,37+,38+,39?/m0/s1InChIKey
XLIXQISESPQBNE-PLJJGXCOSA-NSynonyms
((5aR5bR11aR)9hydroxy5a5b8811apentamethyl1(prop1en2yl)icosahydro1Hcyclopenta(a)chrysen3ayl)methyl3acetoxybenzoate
(5xi9xi13xi17xi18xi19xi)3hydroxylup20(29)en28yl3(acetyloxy)benzoate
CC(=O)Oc1cccc(c1)C(=O)OCC12CCC(C2C2(C@)(CC1)(C)(C@)1(C)CCC3(C@)(C1CC2)(C)CCC(C3(C)C)O)C(=C)C
InChI=1SC39H56O5c124(2)28141939(234334(42)261091127(2226)4425(3)40)212037(7)29(33(28)39)12133136(6)171632(41)35(45)30(36)151838(3137)8h91122283341H1122123H228H3t28?29?30?31?32?33?3637+38+39?m0s1
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