≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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 | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6(C5(CCC(C6)O)C)O)C)C)OC1 |
|---|---|
| IUPAC Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-16,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one |
| InChIKey | HCRGPOQBVFMZFY-PPCFKNSFSA-N |
| INCHI | 1S/C27H42O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-11-22(29)26(30)13-17(28)6-9-25(26,4)19(18)7-8-24(20,23)3/h15-21,23,28,30H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21+,23+,24+,25-,26+,27-/m1/s1 |
| Isomeric SMILES | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@]6([C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 |
| PubChem CID | 69906537 |
| Molecular Weight | 446.63 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Bile acids, alcohols and derivatives |
| Intermediate Tree Nodes | Hydroxy bile acids, alcohols and derivatives |
| Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
| Alternative Parents | Vitamin D and derivatives Triterpenoids Spirostanes and derivatives 6-oxosteroids 3-beta-hydroxysteroids Ketals Oxanes Acyloins Tetrahydrofurans Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Triterpenoid - Spirostane skeleton - Dihydroxy bile acid, alcohol, or derivatives - 6-oxosteroid - 3-beta-hydroxysteroid - Oxosteroid - Hydroxysteroid - 5-hydroxysteroid - 3-hydroxysteroid - Ketal - Oxane - Acyloin - Tetrahydrofuran - Tertiary alcohol - Cyclic alcohol - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. |
| External Descriptors | Not available |
| Molecular Weight | 446.600 g/mol |
|---|---|
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Exact Mass | 446.303 Da |
| Monoisotopic Mass | 446.303 Da |
| Topological Polar Surface Area | 76.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 814.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 12 |
| 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 |
