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(3alpha,5beta,7alpha,8xi,12alpha)-24-(3,4-dihydroisoquinolin-2(1H)-yl)-3,7,12-trihydroxycholan-24-one

Catalog ID
STL538357
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)N1CCc2c(C1)cccc2)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 C33H49NO4 MW 523.76 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H49NO4/c1-20(8-11-30(38)34-15-13-21-6-4-5-7-22(21)19-34)25-9-10-26-31-27(18-29(37)33(25,26)3)32(2)14-12-24(35)16-23(32)17-28(31)36/h4-7,20,23-29,31,35-37H,8-19H2,1-3H3/t20-,23+,24-,25-,26+,27+,28-,29+,31+,32+,33-/m1/s1
InChIKey
JFKIIONFZPCBBJ-SIPSGJDJSA-N
Synonyms

(3alpha5beta7alpha8xi12alpha)24(34dihydroisoquinolin2(1H)yl)3712trihydroxycholan24one
(4~(R))1(34dihydro1~(H)isoquinolin2yl)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(34dihydroisoquinolin2(1H)yl)4((3R5S7R8R9S10S12S13R14S17R)3712trihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentan1one
71692125
InChI=1SC33H49NO4c120(81130(38)34151321645722(21)1934)25910263127(1829(37)33(2526)3)32(2)141224(35)1623(32)1728(31)36h47202329313537H819H213H3t2023+242526+27+2829+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)N1CCc2c(C1)cccc2)C)C)O)C
ZINC000072325715
ZINC72325715

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Available files

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