Vitas-M small molecule compound

N-[({[(3E,8xi,9xi,14xi)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]leucine

Catalog ID
STL527551
SMILES C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)O)CC(C)C)/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 C29H42N2O5 MW 498.66 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H42N2O5/c1-6-29(35)14-11-23-21-8-7-19-16-20(9-12-27(19,4)22(21)10-13-28(23,29)5)31-36-17-25(32)30-24(26(33)34)15-18(2)3/h1,16,18,21-24,35H,7-15,17H2,2-5H3,(H,30,32)(H,33,34)/b31-20+/t21?,22?,23?,24?,27-,28-,29+/m0/s1
InChIKey
DXDKYFIPLDXNTI-XUUMLOSOSA-N
Synonyms

135639285
2((2((~(E))((10~(R)13~(S)17~(S))17ethynyl17hydroxy1013dimethyl267891112141516decahydro1~(H)cyclopenta(a)phenanthren3ylidene)amino)oxyacetyl)amino)4methylpentanoicacid
2(2((((8R9S10R13S14S17S)17ethynyl17hydroxy1013dimethyl78911121314151617decahydro1Hcyclopenta(a)phenanthren3(2H6H10H)ylidene)amino)oxy)acetamido)4methylpentanoicacid
C#C(C@@)1(O)CC(C@@H)2(C@)1(C)CC(C@H)1(C@H)2CCC2=CC(=NOCC(=O)NC(C(=O)O)CC(C)C)CC(C@)12C
InChI=1SC29H42N2O5c1629(35)1411232187191620(91227(194)22(21)101328(2329)5)31361725(32)3024(26(33)34)1518(2)3h11618212435H71517H225H3(H3032)(H3334)b3120+t21?22?23?24?272829+m0s1
MFCD03660157
N(((((3E8xi9xi14xi)17hydroxypregn4en20yn3ylidene)amino)oxy)acetyl)leucine
ZINC001772492143
ZINC001772492146

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Available files

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