Molecule ID: 71311724

IUPAC Name: 1-O-(2,3-didodecoxypropyl) 5-O-(4-methyl-7-oxophenoxazin-3-yl) pentanedioate

Description: The molecule is a racemate comprising equal amounts of (R)- and (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester. A fluorescent substrate used to study lipase activity in vitro. It has a role as a fluorescent probe. It contains a (R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester and a (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester.

SMILES: CCCCCCCCCCCCOCC(COC(=O)CCCC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1C)OCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][Branch2][Ring2][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=C][Ring1][#C][C][O][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C45H69NO8/c1-4-6-8-10-12-14-16-18-20-22-31-50-34-38(51-32-23-21-19-17-15-13-11-9-7-5-2)35-52-43(48)25-24-26-44(49)53-41-30-29-40-45(36(41)3)54-42-33-37(47)27-28-39(42)46-40/h27-30,33,38H,4-26,31-32,34-35H2,1-3H3

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 12.7