Vitas-M small molecule compound

N-[({[(3E,8xi,9xi,14xi)-17-hydroxy-20-oxopregn-4-en-3-ylidene]amino}oxy)acetyl]glutamic acid

Catalog ID
STL527474
SMILES O=C(NC(C(=O)O)CCC(=O)O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)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 C28H40N2O8 MW 532.63 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H40N2O8/c1-16(31)28(37)13-10-21-19-5-4-17-14-18(8-11-26(17,2)20(19)9-12-27(21,28)3)30-38-15-23(32)29-22(25(35)36)6-7-24(33)34/h14,19-22,37H,4-13,15H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/b30-18+/t19?,20?,21?,22?,26-,27-,28-/m0/s1
InChIKey
RBABBIFBGXJHEC-NKSBZWLQSA-N
Synonyms

135639272
2((2((~(E))((10~(R)13~(S)17~(R))17acetyl17hydroxy1013dimethyl267891112141516decahydro1~(H)cyclopenta(a)phenanthren3ylidene)amino)oxyacetyl)amino)pentanedioicacid
2(2((((8R9S10R13S14S17R)17acetyl17hydroxy1013dimethyl78911121314151617decahydro1Hcyclopenta(a)phenanthren3(2H6H10H)ylidene)amino)oxy)acetamido)pentanedioicacid
InChI=1SC28H40N2O8c116(31)28(37)1310211954171418(81126(172)20(19)91227(2128)3)30381523(32)2922(25(35)36)6724(33)34h14192237H41315H213H3(H2932)(H3334)(H3536)b3018+t19?20?21?22?262728m0s1
MFCD03660078
N(((((3E8xi9xi14xi)17hydroxy20oxopregn4en3ylidene)amino)oxy)acetyl)glutamicacid
O=C(NC(C(=O)O)CCC(=O)O)CON=C1CC(C@)2(C(=C1)CC(C@@H)1(C@@H)2CC(C@)2((C@H)1CC(C@)2(O)C(=O)C)C)C
ZINC001772492194
ZINC001772492197

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Available files

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