Vitas-M small molecule compound

5-[(4-{[(8xi,9xi,14xi)-17-hydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]pentanoic acid

Catalog ID
STL527390
SMILES O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[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 C30H43NO8 MW 545.67 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H43NO8/c1-28-13-10-20(32)17-19(28)6-7-21-22(28)11-14-29(2)23(21)12-15-30(29,38)24(33)18-39-27(37)9-8-25(34)31-16-4-3-5-26(35)36/h17,21-23,38H,3-16,18H2,1-2H3,(H,31,34)(H,35,36)/t21?,22?,23?,28-,29-,30-/m0/s1
InChIKey
BJRRFTKAVGEEBA-YXBBCKAQSA-N
Synonyms

44712073
5((4(((8xi9xi14xi)17hydroxy320dioxopregn4en21yl)oxy)4oxobutanoyl)amino)pentanoicacid
5((4(2((10~(R)13~(S)17~(R))17hydroxy1013dimethyl3oxo267891112141516decahydro1~(H)cyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)pentanoicacid
5(4(2((8R9S10R13S14S17R)17hydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)pentanoicacid
InChI=1SC30H43NO8c128131020(32)1719(28)672122(28)111429(2)23(21)121530(2938)24(33)183927(37)9825(34)311643526(35)36h17212338H31618H212H3(H3134)(H3536)t21?22?23?282930m0s1
MFCD03266800
O=C(OCC(=O)(C@@)1(O)CC(C@@H)2(C@)1(C)CC(C@H)1(C@H)2CCC2=CC(=O)CC(C@)12C)CCC(=O)NCCCCC(=O)O
ZINC001772492228
ZINC001772492231

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Available files

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