Analyte Name

7-O-Acetyl 3beta-Ursodeoxycholic Acid Methyl Ester p-Nitrobenzoate

Molecular Formula

C34H47NO8

Molecular Weight

597.75

Accurate Mass

597.33

SMILES

[H][C@@]12[C@@H](OC(C)=O)C[C@]3([H])C[C@@H](OC(C4=CC=C([N+]([O-])=O)C=C4)=O)CC[C@]3(C)[C@@]1([H])CC[C@@]5(C)[C@@]2([H])CC[C@]5([H])[C@H](C)CCC(OC)=O

InChI

InChI=1S/C34H47NO8/c1-20(6-13-30(37)41-5)26-11-12-27-31-28(15-17-34(26,27)4)33(3)16-14-25(18-23(33)19-29(31)42-21(2)36)43-32(38)22-7-9-24(10-8-22)35(39)40/h7-10,20,23,25-29,31H,6,11-19H2,1-5H3/t20-,23+,25+,26-,27+,28+,29+,31+,33+,34-/m1/s1

IUPAC

(3S,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetoxy-17-((R)-5-methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 4-nitrobenzoate

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat