Vitas-M small molecule compound

5-[(4-{[(8xi,9xi,11beta,14xi)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)amino]pentanoic acid

Catalog ID
STL527152
SMILES O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1C2CCC2=CC(=O)C=C[C@]12C)CCC(=O)NCCCCC(=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 C30H41NO9 MW 559.66 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H41NO9/c1-28-12-10-19(32)15-18(28)6-7-20-21-11-13-30(39,29(21,2)16-22(33)27(20)28)23(34)17-40-26(38)9-8-24(35)31-14-4-3-5-25(36)37/h10,12,15,20-22,27,33,39H,3-9,11,13-14,16-17H2,1-2H3,(H,31,35)(H,36,37)/t20?,21?,22-,27?,28-,29-,30-/m0/s1
InChIKey
WLDUSSQBJHWPJZ-SHPXHFPCSA-N
Synonyms

44663873
5((4(((8xi9xi11beta14xi)1117dihydroxy320dioxopregna14dien21yl)oxy)4oxobutanoyl)amino)pentanoicacid
5((4(2((10~(R)11~(S)13~(S)17~(R))1117dihydroxy1013dimethyl3oxo7891112141516octahydro6~(H)cyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)pentanoicacid
5(4(2((8S9S10R11S13S14S17R)1117dihydroxy1013dimethyl3oxo67891011121314151617dodecahydro3Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)pentanoicacid
InChI=1SC30H41NO9c128121019(32)1518(28)672021111330(3929(212)1622(33)27(20)28)23(34)174026(38)9824(35)311443525(36)37h1012152022273339H391113141617H212H3(H3135)(H3637)t20?21?2227?282930m0s1
MFCD03267306
O=C(OCC(=O)(C@@)1(O)CC(C@@H)2(C@)1(C)C(C@H)(O)(C@H)1(C@H)2CCC2=CC(=O)C=C(C@)12C)CCC(=O)NCCCCC(=O)O
ZINC000253503781
ZINC000253503795

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Available files

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