for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 3.9 |
|---|
| Canonical Smiles | CC1CC2C3C=C(C4=CC5=C(CC4(C3C(CC2(C1(C(=O)COC(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C |
|---|---|
| IUPAC Name | [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate |
| InChIKey | RKHQGWMMUURILY-UHRZLXHJSA-N |
| INCHI | 1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1 |
| Isomeric SMILES | C[C@@H]1C[C@H]2[C@@H]3C=C(C4=CC5=C(C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C |
| PubChem CID | 66249 |
| Molecular Weight | 530.7 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Pregnane steroids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pregnane steroids |
| Alternative Parents | 20-oxosteroids 11-beta-hydroxysteroids 17-hydroxysteroids Phenylpyrazoles Alpha-acyloxy ketones Benzene and substituted derivatives Tertiary alcohols Alpha-hydroxy ketones Heteroaromatic compounds Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 20-oxosteroid - Pregnane-skeleton - Hydroxysteroid - Oxosteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - 17-hydroxysteroid - Phenylpyrazole - Alpha-acyloxy ketone - Monocyclic benzene moiety - Benzenoid - Alpha-hydroxy ketone - Azole - Cyclic alcohol - Pyrazole - Tertiary alcohol - Heteroaromatic compound - Secondary alcohol - Carboxylic acid ester - Ketone - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alcohol - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton. |
| External Descriptors | Not available |
| Molecular Weight | 530.700 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 530.278 Da |
| Monoisotopic Mass | 530.278 Da |
| Topological Polar Surface Area | 102.000 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 1100.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 8 |
| 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 |
