Analyte Name

(3a,5b,7a,12a)-3-Amino-7,12-dihydroxycholan-24-oic Acid Methyl Ester Hydrochloride

CAS Number

1204250-16-7

Molecular Formula

C25H43NO4 • HCl

Molecular Weight

458.07

Accurate Mass

457.3

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]3[C@H]2[C@H](O)C[C@H]4[C@]3(C)CC[C@@H](N)C4)CCC(OC)=O.Cl

InChI

InChI=1S/C25H43NO4.ClH/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27;/h14-21,23,27-28H,5-13,26H2,1-4H3;1H/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-;/m1./s1

IUPAC

methyl (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-amino-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate hydrochloride

Alternate CAS Number

142975-31-3

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat