Vitas-M small molecule compound

N-{4-[(4-oxo-4-{[(5aS,6R,12S)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}butanoyl)amino]butanoyl}cysteine

Catalog ID
STL529850
SMILES SCC(C(=O)O)NC(=O)CCCNC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@@H]4C2(C(C1C)CC[C@H]4C)OO3

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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 C26H40N2O10S MW 572.68 g/mol Purity >90% as per NMR
InChI
InChI=1S/C26H40N2O10S/c1-14-6-7-17-15(2)23(35-24-26(17)16(14)10-11-25(3,36-24)37-38-26)34-21(31)9-8-19(29)27-12-4-5-20(30)28-18(13-39)22(32)33/h14-18,23-24,39H,4-13H2,1-3H3,(H,27,29)(H,28,30)(H,32,33)/t14-,15?,16+,17?,18?,23?,24+,25?,26?/m1/s1
InChIKey
VEBXNNBRQBCJCK-FMIASQJESA-N
Synonyms

16405244
2(4((4oxo4(((4~(S)5~(R)12~(S))159trimethyl11141516tetraoxatetracyclo(10310^(413)0^(813))hexadecan10yl)oxy)butanoyl)amino)butanoylamino)3sulfanylpropanoicacid
3mercapto2(4(4oxo4(((5aS6R12S)369trimethyldecahydro3H312epoxy(12)dioxepino(43i)isochromen10yl)oxy)butanamido)butanamido)propanoicacid
InChI=1SC26H40N2O10Sc114671715(2)23(352426(17)16(14)101125(33624)373826)3421(31)9819(29)27124520(30)2818(1339)22(32)33h1418232439H413H213H3(H2729)(H2830)(H3233)t1415?16+17?18?23?24+25?26?m1s1
MFCD06769650
N(4((4oxo4(((5aS6R12S)369trimethyldecahydro312epoxy(12)dioxepino(43i)isochromen10yl)oxy)butanoyl)amino)butanoyl)cysteine
SCC(C(=O)O)NC(=O)CCCNC(=O)CCC(=O)OC1O(C@H)2OC3(C)CC(C@@H)4C2(C(C1C)CC(C@H)4C)OO3
ZINC000229784932
ZINC000253388493

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.