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(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxy-24-[4-(pyridin-2-yl)piperazin-1-yl]cholan-24-one

Catalog ID
STL538229
SMILES O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([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)O)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 C33H51N3O4 MW 553.79 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H51N3O4/c1-21(7-10-30(40)36-16-14-35(15-17-36)29-6-4-5-13-34-29)24-8-9-25-31-26(20-28(39)33(24,25)3)32(2)12-11-23(37)18-22(32)19-27(31)38/h4-6,13,21-28,31,37-39H,7-12,14-20H2,1-3H3/t21-,22+,23-,24-,25+,26+,27-,28+,31+,32+,33-/m1/s1
InChIKey
MMIWNBJETSSLKG-VTRYNRAYSA-N
Synonyms

(3alpha5beta7alpha8xi12alpha)3712trihydroxy24(4(pyridin2yl)piperazin1yl)cholan24one
(4~(R))1(4pyridin2ylpiperazin1yl)4((3~(R)5~(S)7~(R)8~(R)9~(S)10~(S)12~(S)13~(R)14~(S)17~(R))3712trihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)pentan1one
(R)1(4(pyridin2yl)piperazin1yl)4((3R5S7R8R9S10S12S13R14S17R)3712trihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentan1one
71692176
InChI=1SC33H51N3O4c121(71030(40)36161435(151736)29645133429)2489253126(2028(39)33(2425)3)32(2)121123(37)1822(32)1927(31)38h46132128313739H7121420H213H3t2122+232425+26+2728+31+32+33m1s1
O(C@@H)1CC(C@)2((C@@H)(C1)C(C@H)((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)O)C
ZINC000072325845
ZINC72325845

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Available files

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