| Canonical Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C)C(C)C |
|---|---|
| IUPAC Name | (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene |
| InChIKey | GKBHKNPLNHLYHT-LKHYOGBDSA-N |
| INCHI | 1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| Molecular Weight | 400.7 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Stigmastanes and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Stigmastanes and derivatives |
| Alternative Parents | Triterpenoids Polycyclic hydrocarbons Saturated hydrocarbons |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Triterpenoid - Stigmastane-skeleton - Polycyclic hydrocarbon - Saturated hydrocarbon - Hydrocarbon - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
| External Descriptors | stigmastane |
| Molecular Weight | 400.700 g/mol |
|---|---|
| XLogP3 | 11.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 6 |
| Exact Mass | 400.407 Da |
| Monoisotopic Mass | 400.407 Da |
| Topological Polar Surface Area | 0.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 548.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 9 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
