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Vitas-M small molecule compound

(3alpha,5beta,12alpha)-3,12-dihydroxy-24-[4-(pyridin-2-yl)piperazin-1-yl]cholan-24-one

Catalog ID
STL538412
SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCN(CC1)c1ccccn1)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 C33H51N3O3 MW 537.79 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H51N3O3/c1-22(7-12-31(39)36-18-16-35(17-19-36)30-6-4-5-15-34-30)26-10-11-27-25-9-8-23-20-24(37)13-14-32(23,2)28(25)21-29(38)33(26,27)3/h4-6,15,22-29,37-38H,7-14,16-21H2,1-3H3/t22-,23-,24-,25+,26-,27+,28+,29+,32+,33-/m1/s1
InChIKey
ZCKCPPLWGYKWAA-OYXNKULDSA-N
Synonyms

(3alpha5beta12alpha)312dihydroxy24(4(pyridin2yl)piperazin1yl)cholan24one
(4~(R))4((3~(R)5~(R)8~(R)9~(S)10~(S)12~(S)13~(R)14~(S)17~(R))312dihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)1(4pyridin2ylpiperazin1yl)pentan1one
(R)4((3R5R8R9S10S12S13R14S17R)312dihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)1(4(pyridin2yl)piperazin1yl)pentan1one
71691991
InChI=1SC33H51N3O3c122(71231(39)36181635(171936)30645153430)261011272598232024(37)131432(232)28(25)2129(38)33(2627)3h461522293738H7141621H213H3t22232425+2627+28+29+32+33m1s1
O(C@@H)1CC(C@)2((C@@H)(C1)CC(C@@H)1(C@@H)2C(C@H)(O)(C@)2((C@H)1CC(C@@H)2(C@@H)(CCC(=O)N1CCN(CC1)c1ccccn1)C)C)C
ZINC000072325382
ZINC72325382

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Available files

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