U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C31H30N2O4
Molecular Weight 494.5809
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ASP-7991

SMILES

C[C@@H](NC[C@H]1CN(C[C@@H]1C2=CC=CC=C2)C(=O)OC3=CC=C(C=C3)C(O)=O)C4=C5C=CC=CC5=CC=C4

InChI

InChIKey=BJFBVTUZMDZDML-ZCAZLTSLSA-N
InChI=1S/C31H30N2O4/c1-21(27-13-7-11-22-10-5-6-12-28(22)27)32-18-25-19-33(20-29(25)23-8-3-2-4-9-23)31(36)37-26-16-14-24(15-17-26)30(34)35/h2-17,21,25,29,32H,18-20H2,1H3,(H,34,35)/t21-,25+,29-/m1/s1

HIDE SMILES / InChI

Molecular Formula C31H30N2O4
Molecular Weight 494.5809
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
S5D6NEU9CW
Record Status Validated (UNII)
Record Version