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Vitas-M small molecule compound

6-[(4-{[(9xi,14xi)-17-hydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]hexanoic acid

Catalog ID
STL007689
SMILES O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCCCCC(=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 C31H45NO8 MW 559.70 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H45NO8/c1-29-14-11-21(33)18-20(29)7-8-22-23(29)12-15-30(2)24(22)13-16-31(30,39)25(34)19-40-28(38)10-9-26(35)32-17-5-3-4-6-27(36)37/h18,22-24,39H,3-17,19H2,1-2H3,(H,32,35)(H,36,37)/t22-,23?,24?,29+,30+,31+/m1/s1
InChIKey
BKEPAPAGBZTIPU-GFDAURIWSA-N
Synonyms

6((4(((9XI14XI)17HYDROXY320DIOXOPREGN4EN21YL)OXY)4OXOBUTANOYL)AMINO)HEXANOICACID
6((4(2((8R10R13S17R)17hydroxy1013dimethyl3oxo267891112141516decahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)hexanoicacid
6(4(2((8R10R13S17R)17hydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)hexanoicacid
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCCCCCC(=O)O)O)C
InChI=1SC31H45NO8c129141121(33)1820(29)782223(29)121530(2)24(22)131631(3039)25(34)194028(38)10926(35)3217534627(36)37h18222439H31719H212H3(H3235)(H3637)t2223?24?29+30+31+m1s1
MFCD06766337
O=C(CCC(=O)OCC(=O)(C@@)1(O)CCC2(C@)1(C)CCC1(C@H)2CCC2=CC(=O)CC(C@)12C)NCCCCCC(=O)O
ZINC000070700095
ZINC000070700103

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Available files

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