Vitas-M small molecule compound

N-(4-{[(8xi,9xi,14xi)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)valine

Catalog ID
STL528203
SMILES O=C(NC(C(=O)O)C(C)C)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C

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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 C30H43NO9 MW 561.67 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H43NO9/c1-16(2)26(27(37)38)31-23(35)7-8-24(36)40-15-22(34)30(39)12-10-20-19-6-5-17-13-18(32)9-11-28(17,3)25(19)21(33)14-29(20,30)4/h13,16,19-21,25-26,33,39H,5-12,14-15H2,1-4H3,(H,31,35)(H,37,38)/t19?,20?,21?,25?,26?,28-,29-,30-/m0/s1
InChIKey
LNEUAHGGGCFWPJ-HXTUPTTPSA-N
Synonyms

2((4(2((10~(R)13~(S)17~(R))1117dihydroxy1013dimethyl3oxo267891112141516decahydro1~(H)cyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)3methylbutanoicacid
2(4(2((8S9S10R11S13S14S17R)1117dihydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)3methylbutanoicacid
44665999
InChI=1SC30H43NO9c116(2)26(27(37)38)3123(35)7824(36)401522(34)30(39)1210201965171318(32)91128(173)25(19)21(33)1429(2030)4h1316192125263339H5121415H214H3(H3135)(H3738)t19?20?21?25?26?282930m0s1
MFCD03850094
N(4(((8xi9xi14xi)1117dihydroxy320dioxopregn4en21yl)oxy)4oxobutanoyl)valine
O=C(NC(C(=O)O)C(C)C)CCC(=O)OCC(=O)(C@@)1(O)CC(C@@H)2(C@)1(C)C(C@H)(O)(C@H)1(C@H)2CCC2=CC(=O)CC(C@)12C
ZINC000253501845
ZINC000253501849

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Available files

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