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.
| Canonical Smiles | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)O |
|---|---|
| IUPAC Name | [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate |
| InChIKey | MPXTYZZFIJTPPA-MKQTXCTDSA-N |
| INCHI | 1S/C47H68O15/c1-24(2)8-15-34(50)25(3)47(55)37(21-33-31-14-11-28-20-29(49)16-18-45(28,5)32(31)17-19-46(33,47)6)60-44-41(59-26(4)48)39(36(52)23-58-44)62-43-40(38(53)35(51)22-57-43)61-42(54)27-9-12-30(56-7)13-10-27/h9-13,24-25,29,31-33,35-41,43-44,49,51-53,55H,8,14-23H2,1-7H3/t25-,29+,31-,32+,33+,35-,36+,37+,38+,39+,40-,41-,43+,44+,45+,46+,47-/m1/s1 |
| Isomeric SMILES | C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)O |
| PubChem CID | 9854230 |
| Molecular Weight | 873.03 |
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 | Steroidal glycosides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Steroidal glycosides |
| Alternative Parents | Cholesterols and derivatives Dihydroxy bile acids, alcohols and derivatives 17-hydroxysteroids 3-beta-hydroxy delta-5-steroids Oxosteroids 3-beta-hydroxysteroids Delta-5-steroids P-methoxybenzoic acids and derivatives O-glycosyl compounds Disaccharides Benzoic acid esters Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Oxanes Dicarboxylic acids and derivatives Beta-hydroxy ketones Tertiary alcohols Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Oxacyclic compounds Acetals Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cholesterol - Cholesterol-skeleton - Steroidal glycoside - Cholestane-skeleton - Dihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - Bile acid, alcohol, or derivatives - 22-oxosteroid - 21-oxosteroid - 3-hydroxysteroid - 17-hydroxysteroid - 3-beta-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - 3-hydroxy-delta-5-steroid - Hydroxysteroid - Oxosteroid - Delta-5-steroid - Disaccharide - Glycosyl compound - O-glycosyl compound - P-methoxybenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Phenol ether - Anisole - Benzoyl - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Oxane - Monocyclic benzene moiety - Beta-hydroxy ketone - Benzenoid - Dicarboxylic acid or derivatives - Tertiary alcohol - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Ketone - Ether - Carboxylic acid derivative - Acetal - Oxacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
| External Descriptors | Not available |
| Molecular Weight | 873.000 g/mol |
|---|---|
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 15 |
| Exact Mass | 872.456 Da |
| Monoisotopic Mass | 872.456 Da |
| Topological Polar Surface Area | 217.000 Ų |
| Heavy Atom Count | 62 |
| Formal Charge | 0 |
| Complexity | 1630.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 17 |
| 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 |
![(3beta,16beta)-16-[[2-O-Acetyl-3-O-[2-O-(4-methoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl]oxy]-3,17-dihydroxycholest-5-en-22-one , CAS No.145075-81-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)