Vitas-M small molecule compound

(16E)-4-(7-chloro-1,3-benzodioxol-5-yl)-5-hydroxy-8-methyl-4,8,9,10,11,13,14,15-octahydro-2H,6H-oxacyclotetradecino[3,4-g]chromene-2,6,12(3H)-trione

Catalog ID
STL538649
SMILES O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cc(Cl)c2c(c1)OCO2

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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 C28H27ClO8 MW 526.97 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H27ClO8/c1-15-6-5-9-18(30)8-4-2-3-7-16-11-21-25(26(32)24(16)28(33)36-15)19(13-23(31)37-21)17-10-20(29)27-22(12-17)34-14-35-27/h3,7,10-12,15,19,32H,2,4-6,8-9,13-14H2,1H3/b7-3+
InChIKey
LWSHBAYMXIBTQB-XVNBXDOJSA-N
Synonyms

(12~(E))20(7chloro13benzodioxol5yl)22hydroxy4methyl317dioxatricyclo(12800^(1621))docosa1(22)121416(21)tetraene2818trione
(16E)4(7chloro13benzodioxol5yl)5hydroxy8methyl4891011131415octahydro2H6Hoxacyclotetradecino(34g)chromene2612(3H)trione
(8SE)4(7chlorobenzo(d)(13)dioxol5yl)5hydroxy8methyl348910111415octahydro(1)oxacyclotetradecino(34g)chromene2612(13H)trione
71754261
InChI=1SC28H27ClO8c11565918(30)8423716112125(26(32)24(16)28(33)3615)19(1323(31)3721)171020(29)2722(1217)34143527h371012151932H246891314H21H3b73+
MFCD22574640
O=C1CCCC=Cc2cc3OC(=O)CC(c3c(c2C(=O)O(C@H)(CCC1)C)O)c1cc(Cl)c2c(c1)OCO2
ZINC000254798150
ZINC000254798155

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Available files

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