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Vitas-M small molecule compound

(2Z,5xi,9xi,13xi,17xi,18xi)-2-(3-nitrobenzylidene)-3-oxolup-20(29)-en-28-oic acid

Catalog ID
STL528603
SMILES CC(=C)[C@@H]1CCC2(C1C1CCC3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)C/C(=C/c2cccc(c2)[N+](=O)[O-])/C(=O)C1(C)C)C(=O)O

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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 C37H49NO5 MW 587.80 g/mol Purity >90% as per NMR
InChI
InChI=1S/C37H49NO5/c1-22(2)26-13-16-37(32(40)41)18-17-35(6)27(30(26)37)11-12-29-34(5)21-24(19-23-9-8-10-25(20-23)38(42)43)31(39)33(3,4)28(34)14-15-36(29,35)7/h8-10,19-20,26-30H,1,11-18,21H2,2-7H3,(H,40,41)/b24-19-/t26-,27?,28?,29?,30?,34-,35+,36+,37?/m0/s
InChIKey
FXOJJICNCZRBFI-SAVVFSMCSA-N
Synonyms

(1~(R)5~(a)~(R)5~(b)~(R)10~(Z)11~(a)~(R))5~(a)5~(b)8811~(a)pentamethyl10((3nitrophenyl)methylidene)9oxo1prop1en2yl12345677~(a)1111~(b)121313~(a)13~(b)tetradecahydrocyclopenta(a)chrysene3~(a)carboxylicacid
(1R3aS5aR5bR11aR11bR13aRZ)5a5b8811apentamethyl10(3nitrobenzylidene)9oxo1(prop1en2yl)icosahydro1Hcyclopenta(a)chrysene3acarboxylicacid
(2Z5xi9xi13xi17xi18xi)2(3nitrobenzylidene)3oxolup20(29)en28oicacid
44660509
CC(=C)(C@@H)1CC(C@)2(C1(C@H)1CC(C@H)3(C@@)((C@)1(C)CC2)(C)CCC1(C@)3(C)CC(=Cc2cccc(c2)(N+)(=O)(O))C(=O)C1(C)C)C(=O)O
InChI=1SC37H49NO5c122(2)26131637(32(40)41)181735(6)27(30(26)37)11122934(5)2124(1923981025(2023)38(42)43)31(39)33(34)28(34)141536(2935)7h81019202630H1111821H227H3(H4041)b2419t2627?28?29?30?3435+36+37?m0s1
MFCD03850066
ZINC000070680392
ZINC000070680399

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Available files

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