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}leucine

Catalog ID
STL533705
SMILES CC(CC(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)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 C29H46N2O10 MW 582.69 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H46N2O10/c1-16(2)15-21(25(35)36)31-23(33)7-6-14-30-22(32)10-11-24(34)37-26-18(4)20-9-8-17(3)19-12-13-28(5)39-27(38-26)29(19,20)41-40-28/h16-21,26-27H,6-15H2,1-5H3,(H,30,32)(H,31,33)(H,35,36)/t17-,18?,19+,20?,21?,26?,27+,28?,29?/m1/s1
InChIKey
UKEGJFCNVSBHRO-JCOIWJHGSA-N
Synonyms

16405253
4methyl2(4((4oxo4(((4~(S)5~(R)12~(S))159trimethyl11141516tetraoxatetracyclo(10310^(413)0^(813))hexadecan10yl)oxy)butanoyl)amino)butanoylamino)pentanoicacid
4methyl2(4(4oxo4(((5aS6R12S)369trimethyldecahydro3H312epoxy(12)dioxepino(43i)isochromen10yl)oxy)butanamido)butanamido)pentanoicacid
CC(CC(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)C
InChI=1SC29H46N2O10c116(2)1521(25(35)36)3123(33)76143022(32)101124(34)372618(4)209817(3)19121328(5)3927(3826)29(1920)414028h16212627H615H215H3(H3032)(H3133)(H3536)t1718?19+20?21?26?27+28?29?m1s1
MFCD06769689
N(4((4oxo4(((5aS6R12S)369trimethyldecahydro312epoxy(12)dioxepino(43i)isochromen10yl)oxy)butanoyl)amino)butanoyl)leucine
ZINC000229622380
ZINC000229622413

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Available files

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