U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C30H53N2O2.C6H5O3S
Molecular Weight 630.921
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ANQ-9040

SMILES

[O-]S(=O)(=O)C1=CC=CC=C1.[H][C@@]23CC[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])CCC[N+]5(C)C)[C@@]2(C)CC[C@](CN6CCCCCC6)(C3)OC(C)=O

InChI

InChIKey=MUVZCNJMKMCHMD-IBSDALFFSA-M
InChI=1S/C30H53N2O2.C6H6O3S/c1-23(33)34-30(22-31-18-8-6-7-9-19-31)17-16-28(2)24(21-30)12-13-25-26(28)14-15-29(3)27(25)11-10-20-32(29,4)5;7-10(8,9)6-4-2-1-3-5-6/h24-27H,6-22H2,1-5H3;1-5H,(H,7,8,9)/q+1;/p-1/t24-,25+,26-,27-,28-,29-,30+;/m0./s1

HIDE SMILES / InChI

Molecular Formula C30H53N2O2
Molecular Weight 473.754
Charge 1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C6H5O3S
Molecular Weight 157.167
Charge -1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
J3I865H026
Record Status Validated (UNII)
Record Version