Vitas-M small molecule compound

14-hydroxy-3,16-bis{[(trimethylammonio)acetyl]oxy}card-20(22)-enolide

Catalog ID
STL511040
SMILES O=C1OCC(=C1)C1C(OC(=O)C[N+](C)(C)C)CC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC(=O)C[N+](C)(C)C)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 C33H54N2O7 MW 590.80 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H54N2O7/c1-31-13-11-23(41-28(37)18-34(3,4)5)16-22(31)9-10-25-24(31)12-14-32(2)30(21-15-27(36)40-20-21)26(17-33(25,32)39)42-29(38)19-35(6,7)8/h15,22-26,30,39H,9-14,16-20H2,1-8H3/q+2
InChIKey
MBTJGMMOEIFQDX-UHFFFAOYSA-N
Synonyms

(2((14hydroxy1013dimethyl17(5oxo2~(H)furan3yl)3(2(trimethylazaniumyl)acetyl)oxy1234567891112151617tetradecahydrocyclopenta(a)phenanthren16yl)oxy)2oxoethyl)trimethylazanium
14hydroxy316bis(((trimethylammonio)acetyl)oxy)card20(22)enolide
22(((3S5R8R9S10S13R14S17R)14hydroxy1013dimethyl17(5oxo25dihydrofuran3yl)hexadecahydro1Hcyclopenta(a)phenanthrene316diyl)bis(oxy))bis(NNNtrimethyl2oxoethanaminium)bromide
5096228
InChI=1SC33H54N2O7c131131123(4128(37)1834(34)5)1622(31)9102524(31)121432(2)30(211527(36)402021)26(1733(2532)39)4229(38)1935(67)8h1522263039H9141620H218H3q+2
O=C1OCC(=C1)(C@H)1C(OC(=O)C(N+)(C)(C)C)C(C@)2((C@)1(C)CC(C@H)1(C@H)2CC(C@H)2(C@)1(C)CC(C@@H)(C2)OC(=O)C(N+)(C)(C)C)O(Br)(Br)
ZINC000504213808
ZINC000504213811

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Available files

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