≥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.
Information
Phytolaccagenin, a triterpenoid saponin, is the active component of Radix Phtolaccae.
| ALogP | 3.758 |
|---|---|
| HBD Count | 3 |
| Rotatable Bond | 4 |
| Pubchem Sid | 504769009 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504769009 |
| Canonical Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC |
| IUPAC Name | (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| InChIKey | CYJWWQALTIKOAG-FLORRLIPSA-N |
| INCHI | 1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 |
| Isomeric SMILES | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC |
| PubChem CID | 21594228 |
| Molecular Weight | 532.71 |
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 | Prenol lipids |
| Subclass | Triterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triterpenoids |
| Alternative Parents | 12-alpha-hydroxysteroids Dicarboxylic acids and derivatives Methyl esters Secondary alcohols Cyclic alcohols and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Triterpenoid - 12-alpha-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - Steroid - Dicarboxylic acid or derivatives - Cyclic alcohol - Methyl ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Primary alcohol - Organooxygen compound - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
| External Descriptors | Not available |
| Solubility | Solubility (25°C) In vitro DMSO: 100 mg/mL (187.71 mM); |
|---|---|
| DMSO(mg / mL) Max Solubility | 100 |
| DMSO(mM) Max Solubility | 187.71988333885 |
| Molecular Weight | 532.700 g/mol |
| XLogP3 | 4.500 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Exact Mass | 532.34 Da |
| Monoisotopic Mass | 532.34 Da |
| Topological Polar Surface Area | 124.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 1050.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 11 |
| 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 |
H2218498