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(3alpha,5beta,7alpha,8xi,12alpha)-24-(4-benzylpiperazin-1-yl)-3,7,12-trihydroxycholan-24-one

Catalog ID
STL538704
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)Cc1ccccc1)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 C35H54N2O4 MW 566.82 g/mol Purity >90% as per NMR
InChI
InChI=1S/C35H54N2O4/c1-23(9-12-32(41)37-17-15-36(16-18-37)22-24-7-5-4-6-8-24)27-10-11-28-33-29(21-31(40)35(27,28)3)34(2)14-13-26(38)19-25(34)20-30(33)39/h4-8,23,25-31,33,38-40H,9-22H2,1-3H3/t23-,25+,26-,27-,28+,29+,30-,31+,33+,34+,35-/m1/s1
InChIKey
NKDDLORPNSREMI-MFPDQIHISA-N
Synonyms
1627606-60-3
(3alpha5beta7alpha8xi12alpha)24(4benzylpiperazin1yl)3712trihydroxycholan24one
(4~(R))1(4benzylpiperazin1yl)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(4benzylpiperazin1yl)4((3R5S7R8R9S10S12S13R14S17R)3712trihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentan1one
1627606603
71692132
InChI=1SC35H54N2O4c123(91232(41)37171536(161837)22247546824)271011283329(2131(40)35(2728)3)34(2)141326(38)1925(34)2030(33)39h48232531333840H922H213H3t2325+262728+29+3031+33+34+35m1s1
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)Cc1ccccc1)C)C)O)C
ZINC000072325736
ZINC72325736

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Available files

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