ACD/Name

What's New

Version 3.5 to 4.0

1. Carbohydrate nomenclature is supported
2. Derivatives of about 70 basic Steroids, Alkaloids and Terpenes are now supported
3. Flexible stereo conventions

Newest Features in Illustrated Detail

1. Carbohydrates

Carbohydrate naming for many carbohydrate derivatives is now supported. The following types of carbohydrates in cyclic and acyclic forms can be named within restrictions as specified in the Technical Info section.

D-fructose, 1-deoxy-5-O-ethyl-4-C-methyl-

-D-gulopyranose, 4-O-(α-D-idofuranosyl)-2-chloro-2-deoxy-

-D-gulo-heptopyranuronic acid, 6-deoxy-, 1-acetate

Notes:

• the most correct carbohydrate names can be generated for wedge-bond specified stereochemical configurations only - not for Haworth, Chair or pure Fisher presentations.
• acetals, ketals and several other types of carbohydrates are not supported.

2. Selected classes of biochemicals. Steroids, Alkaloids, Terpenes

Now about 130 basic natural product parent structures are supported, thereby allowing you to name an almost unlimited number of derivatives.

The following modifications of parent structures are allowed:

1. Retained numbering scheme
2. Substitution, i.e. 3-chloro-2-methylcholane
3. Functional derivatives, i.e. gonane-6-carboxylic acid
4. Modification of degree of unsaturation:
   • ene and yne - in cyclic part - for saturated parent structures and in acyclic part - for all structures,
   • dehydro - for all structures with a lower degree of saturation than implied by parent name,
   • hydro - for cyclic and acyclic portions of parent structures whose names imply unsaturation

5. Stereochemical modifications
   • α/β - for cyclic atoms in accordance with common practice
   • R/S - for all acyclic atoms and some cyclic atoms (e.g. bridged and spiro atoms)
   • cis/trans - for acyclic double bonds with stereochemistry implied by name (e.g. in carotenes)
   • E/Z - for all other acyclic double bonds

6. Substituent names for non-functional parent structures
   For example:

   morphinan-7,16-diol, (7,16R)-	spirost-8(14)-en-3-ol, (3,5,25R)-

The following modifications of parent structures are forbidden:

1. All cyclic modifications ("cyclo", "epoxy", "nor" and "homo" in cyclic part, fusion and fission of rings)
2. Lengthening and shortening of side chains ("homo" and "nor" modifications in acyclic parts)
3. Replacements of elements by another elements - "a"-modifications

Imput of any structure with these modifications leads to a refusal to name

3. Flexible stereo conventions

There are several ways to draw stereo bonds and this can change the stereo descriptors and as a result the whole name. This concerns directed stereo bonds, down wedge bonds in particular. There are at least three conventions for designationg that the Cl atom is farthest away, for the "down" stereo bond.

Version 4.0 allows the user to choose between ACD/Index Name stereo drawing conventions and utilization of undirected stereo bonds by choosing between two options of "Stereo wedge direction" in Preference dialog box.

For example:

Note: The method of citation of stereo descriptors in ACD/Index Name differs to some extent from that recommended by CAS Index nomenclature. The user can switch off all stereodescriptors in Preference dialog box or use the generated descriptors to create the exact names.