Elobixibat

Elobixibat

CAS

439087-18-0

PubChem CID

9939892

SMILES

CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC

分子式

C36H45N3O7S2

分子量

695.904

精确分子量

695.2699

InChI

InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1

InChIKey

XFLQIRAKKLNXRQ-UUWRZZSWSA-N

LogP

6.1378

TPSA

142.11