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Vitas-M small molecule compound

methyl (5xi,9xi,13xi,17xi,18xi)-3-{[(4-methylphenyl)sulfonyl]oxy}lup-20(29)-en-28-oate

Catalog ID
STL527229
SMILES COC(=O)C12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)OS(=O)(=O)c1ccc(cc1)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 C38H56O5S MW 624.93 g/mol Purity >90% as per NMR
InChI
InChI=1S/C38H56O5S/c1-24(2)27-16-21-38(33(39)42-9)23-22-36(7)28(32(27)38)14-15-30-35(6)19-18-31(34(4,5)29(35)17-20-37(30,36)8)43-44(40,41)26-12-10-25(3)11-13-26/h10-13,27-32H,1,14-23H2,2-9H3/t27-,28?,29?,30?,31?,32?,35-,36+,37+,38?/m0/s1
InChIKey
JZUNILPNXFWFNX-LIZTXKNGSA-N
Synonyms

(1R5aR5bR11aR)methyl5a5b8811apentamethyl1(prop1en2yl)9(tosyloxy)icosahydro1Hcyclopenta(a)chrysene3acarboxylate
16397906
COC(=O)C12CC(C@H)(C2C2(C@)(CC1)(C)(C@)1(C)CCC3(C@)(C1CC2)(C)CCC(C3(C)C)OS(=O)(=O)c1ccc(cc1)C)C(=C)C
InChI=1SC38H56O5Sc124(2)27162138(33(39)429)232236(7)28(32(27)38)14153035(6)191831(34(45)29(35)172037(3036)8)4344(4041)26121025(3)111326h10132732H11423H229H3t2728?29?30?31?32?3536+37+38?m0s1
methyl(1~(R)5~(a)~(R)5~(b)~(R)11~(a)~(R))5~(a)5~(b)8811~(a)pentamethyl9(4methylphenyl)sulfonyloxy1prop1en2yl12345677~(a)9101111~(b)121313~(a)13~(b)hexadecahydrocyclopenta(a)chrysene3~(a)carboxylate
methyl(5xi9xi13xi17xi18xi)3(((4methylphenyl)sulfonyl)oxy)lup20(29)en28oate
MFCD03267878
ZINC000070673028
ZINC000253505383

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Available files

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