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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C |
|---|---|
| IUPAC Name | (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) hydrogen sulfate |
| InChIKey | DIJBBUIOWGGQOP-UHFFFAOYSA-N |
| INCHI | 1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25) |
| Molecular Weight | 396.5 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Sulfated steroids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfated steroids |
| Alternative Parents | Pregnane steroids 20-oxosteroids Delta-5-steroids Sulfuric acid monoesters Alkyl sulfates Ketones Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Sulfated steroid skeleton - 20-oxosteroid - Pregnane-skeleton - Oxosteroid - Delta-5-steroid - Sulfuric acid ester - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Organic sulfuric acid or derivatives - Ketone - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. |
| External Descriptors | Not available |
| Molecular Weight | 396.500 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 396.197 Da |
| Monoisotopic Mass | 396.197 Da |
| Topological Polar Surface Area | 89.100 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 766.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) hydrogen sulfate , CAS No.4903](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)