ACD/Name

What's New

Version 6.0 to 7.0

1. Improvements in the assignment of sterodescriptors including:
   • Stereo at hetero atoms
   • E/Z stereodescriptors for cyclic systems
   • Absolute, relative, and racemic stereodescriptors, as well as MDL chiral flag
2. Produce names for various radicals, anionic, and cationic structures previously refused by ACD/Name
3. Expanded naming of natural and biochemical compounds to include:
   • N-glycosides
   • Epoxy- and cyclo-modifications of natural parents
   • Cyclic peptides

1. Improvements in Assignment of Stereodescriptors

Stereo Protocol
Assigning stereodescriptors to a compound is a complex task, especially when it is done manually. The new version of ACD/Name includes the option to show an explanation of the assignment for any stereodescriptor within the generated systematic name, which allows the user to become an expert in the field.

Support of Stereo at Hetero Atoms
ACD/Name supports an assignment of stereodescriptors to phosphorus, sulfur, and arsenic atoms.

IUPAC Name	(2R,6S)-2-chloro-4,4,5,5-tetramethyl- 6-phenyl-1,3,2-dioxaphosphinane	(2R,3S)-1-[(R)-phenylsulfinyl]butane-2,3-diol
Index Name	1,3,2-dioxaphosphorinane, 2-chloro-4,4,5,5-tetramethyl-6-phenyl-, (2R,6S)-	2,3-butanediol, 1-[(R)-phenylsulfinyl]-, (2R,3S)-

Support of E/Z Stereodescriptors for Cyclic Systems
The current version of ACD/Name supports an indication of E/Z configurations of cyclic double bonds for 8-membered rings or larger.

IUPAC Name	(1E,5E,8R)-1,5-dimethyl-8-(1-methylethenyl)cyclododeca-1,5-diene
Index Name	1,5-cyclododecadiene, 1,5-dimethyl-8-(1-methylethenyl)-, (1E,5E,8R)-

Support of Absolute, Relative, and Racemic Stereodescriptors,
as well as MDL Chiral Flag
It is quite common that only relative configurations of chiral centers are known, or the substance is a racemic mixture of stereoisomers. ACD/Name allows the user to set special preferences to specify these situations within the generated names.

Another preference option available is the ability to recognize the presence of an "MDL chiral flag" in a structure imported in MOL, SDfile, or ISIS database format, and assign it as having an absolute or relative configuration. If the option is selected, all structures that have an "MDL chiral flag" will be named as having an absolute configuration and all others as having a relative configuration.

	IUPAC name	Index Name
Absolute	(2R,3S,5E)-hept-5-ene-2,3-diol	5-heptene-2,3-diol, (2R,3S,5E)-
Relative	rel-(2R,3S,5E)-hept-5-ene-2,3-diol	5-heptene-2,3-diol, (2R,3S,5E)-rel-
Racemic	rac-(2R,3S,5E)-hept-5-ene-2,3-diol	5-heptene-2,3-diol, (5E)-

2. Generate Names for Various Radicals, Anionic, and Cationic Structures Previously Refused by ACD/Name

IUPAC Name	3-methylidene-6- oxabicyclo[3.2.0]hept-4-ylium-2-yl	(phenylsulfinyl)methanide
Index Name	6-oxabicyclo[3.2.0]hept-4-ylium-2-yl, 3-methylene-	benzene, (methylsulfinyl)-, ion(1-)

3. Expanded Naming of Natural and Biochemical Compounds

ACD/Name 7.0 now includes the following new possibilities:

• naming of N-glycoside derivatives of heterocycles
• support of epoxy- and cyclo-modifications of natural parents
• naming of cyclic peptides

IUPAC Name	1--L-ribofuranosyl-1,5-dihydro- 4H-imidazo[4,5-c]pyridin-4-one	(3,5,6)-5,6-epoxypregnan-3-ol
Index Name	4H-imidazo[4,5-c]pyridin-4-one, 1,5-dihydro-1--L-ribofuranosyl-	pregnan-3-ol, 5,6-epoxy-, (3,5,6)-
IUPAC and Index Name	cyclo(glycyl-L-prolyl-L-leucylglycyl-L-prolyl-L-leucyl)