Vitas-M small molecule compound

methyl N-[({[(3Z,8xi,9xi,14xi,17xi)-20-oxopregn-4-en-3-ylidene]amino}oxy)acetyl]histidinate

Catalog ID
STL524491
SMILES C[C@@]12CC/C(=N/OCC(=O)NC(C(=O)OC)Cc3c[nH]cn3)/C=C2CCC2C1CC[C@]1(C2CCC1C(=O)C)C

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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 C30H42N4O5 MW 538.69 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H42N4O5/c1-18(35)23-7-8-24-22-6-5-19-13-20(9-11-29(19,2)25(22)10-12-30(23,24)3)34-39-16-27(36)33-26(28(37)38-4)14-21-15-31-17-32-21/h13,15,17,22-26H,5-12,14,16H2,1-4H3,(H,31,32)(H,33,36)/b34-20-/t22?,23?,24?,25?,26?,29-,30+/m0/s1
InChIKey
QTBJVSGYVIWCOB-DPFUYGEJSA-N
Synonyms

16396488
C(C@@)12CCC(=NOCC(=O)NC(C(=O)OC)Cc3c(nH)cn3)C=C2CCC2C1CC(C@)1(C2CCC1C(=O)C)C
InChI=1SC30H42N4O5c118(35)2378242265191320(91129(192)25(22)101230(2324)3)34391627(36)3326(28(37)384)14211531173221h1315172226H5121416H214H3(H3132)(H3336)b3420t22?23?24?25?26?2930+m0s1
methyl2((2((~(Z))((10~(R)13~(S))17acetyl1013dimethyl126789111214151617dodecahydrocyclopenta(a)phenanthren3ylidene)amino)oxyacetyl)amino)3(1~(H)imidazol5yl)propanoate
methyl2(2(((Z)((10R13S)17acetyl1013dimethyl78911121314151617decahydro1Hcyclopenta(a)phenanthren3(2H6H10H)ylidene)amino)oxy)acetamido)3(1Himidazol4yl)propanoate
methylN(((((3Z8xi9xi14xi17xi)20oxopregn4en3ylidene)amino)oxy)acetyl)histidinate
MFCD01881194
ZINC000008740276
ZINC000253499891

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Available files

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