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Vitas-M small molecule compound

methyl (2Z,5xi,9xi,13xi,17xi,18xi)-2-(furan-2-ylmethylidene)-3-oxolup-20(29)-en-28-oate

Catalog ID
STL526398
SMILES COC(=O)C12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)C/C(=C/c1ccco1)/C(=O)C3(C)C)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 C36H50O4 MW 546.79 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H50O4/c1-22(2)25-13-16-36(31(38)39-8)18-17-34(6)26(29(25)36)11-12-28-33(5)21-23(20-24-10-9-19-40-24)30(37)32(3,4)27(33)14-15-35(28,34)7/h9-10,19-20,25-29H,1,11-18,21H2,2-8H3/b23-20-/t25-,26?,27?,28?,29?,33-,34+,35+,36?/m0/s1
InChIKey
OUYPDQHVBQNYBF-HFCWRPSDSA-N
Synonyms

(1R3aS5aR5bR11aR11bR13aRZ)methyl10(furan2ylmethylene)5a5b8811apentamethyl9oxo1(prop1en2yl)icosahydro1Hcyclopenta(a)chrysene3acarboxylate
135639163
COC(=O)(C@@)12CC(C@H)(C2(C@@H)2(C@)(CC1)(C)(C@)1(C)CCC3(C@)((C@H)1CC2)(C)CC(=Cc1ccco1)C(=O)C3(C)C)C(=C)C
InChI=1SC36H50O4c122(2)25131636(31(38)398)181734(6)26(29(25)36)11122833(5)2123(2024109194024)30(37)32(34)27(33)141535(2834)7h91019202529H1111821H228H3b2320t2526?27?28?29?3334+35+36?m0s1
methyl(1~(R)5~(a)~(R)5~(b)~(R)10~(Z)11~(a)~(R))10(furan2ylmethylidene)5~(a)5~(b)8811~(a)pentamethyl9oxo1prop1en2yl12345677~(a)1111~(b)121313~(a)13~(b)tetradecahydrocyclopenta(a)chrysene3~(a)carboxylate
methyl(2Z5xi9xi13xi17xi18xi)2(furan2ylmethylidene)3oxolup20(29)en28oate
MFCD02056941
ZINC000070697501
ZINC000070697512

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Available files

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