ACD/Name

What's New

Version 3.5 to 4.0

1. NOW CARBOHYDRATE NOMENCLATURE IS SUPPORTED
2. Derivatives of about 130 basic Steroids, Alkaloids and Terpenes now are supported
3. Additive functional groups
4. Greatly expanded functional groups list (about 40,000)
5. Molecular addition compounds
6. Flexible stereo conventions

As well sections D, E and F of IUPAC Recommendations 1979 are available in IUPAC Rules window

New Features in Illustrated Detail

1. Carbohydrates

Carbohydrate nomenclature for most carbohydrate derivatives is now supported.

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

2-chloro-2-deoxy-4-O-α-D-idofuranosyl--D-gulopyranose

ethyl 3-O-acetyl-6-deoxy-2-O-methyl--D-gulo-heptopyranosiduronic acid

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 lower degree of saturation than implied by parent name,
   • hydro - for cyclic and acyclic portion 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, i.e. 4-androstan-16-ylbenzoic acid
   For example:
   

   
   

   (7,16R)-morphinan-7,16-diol

   
   

   (3,5,25R)-spirost-8(14)-en-3-ol

   Note:
   The following modifications of parent structures are not supported:
   

   • All cyclic modifications ("cyclo", "epoxy", "seco", "nor" and "homo" in cyclic part, fusion and fission of rings)
   • Lengthening and shortening of side chains ("homo" and "nor" modifications in acyclic parts)
   • Replacements of elements by other elements - "a"-modifications

3. Additive functional groups

Now additive oxides, sulfides and other groups are supported. No more "pyridiniumolates"!

or
pyrimidine-4-carboxylic acid 1-oxide	2,5-dimethyl-2,5-dihydrothiophene 1,1-dioxide

4. Greatly expanded functional groups list

A fundamentally changed algorithm for treatment of functional groups now means that about 40,000 different functional groups can be named instead of about 1,400 in version 2.5 and 10,000 in version 3.0.

O-ethyl N,4-diethyl-N,3-dimethylbenzene-1-sulfonohydrazonothioate

5. Molecular addition compounds

Now Name supports molecular addition compounds of two non-trivial components and several trivial components, for example:

1-aminonaphthalene-2,7-disulfonic acid compound with pyrrolidine (1:2)

Component names are arranged according to IUPAC class seniority.

6. 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/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: