BioReagent, ≥99%(T) BioReagent for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 3 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| PH | 7.5-9.5 (20 °C, 0.1 M in H 2 O) |
|---|---|
| Canonical Smiles | CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.O.[Na+] |
| IUPAC Name | sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;hydrate |
| InChIKey | NDVHNZISGVSFMP-WTCAICSISA-M |
| INCHI | 1S/C24H40O4.Na.H2O/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);;1H2/q;+1;/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;;/m1../s1 |
| Isomeric SMILES | C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.O.[Na+] |
| WGK Germany | 3 |
| PubChem CID | 23679071 |
| Molecular Weight | 432.57 |
| Beilstein | 3643164 |
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 | 3-alpha-hydroxysteroids 12-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Dihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - Cyclic alcohol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Organic sodium salt - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Organic salt - Carbonyl group - Organooxygen compound - Organic zwitterion - Aliphatic homopolycyclic 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 |
| Solubility | H 2 O: 0.1 M, clear, colorless |
|---|---|
| Melt Point(°C) | >300℃ |
| Molecular Weight | 432.600 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 432.285 Da |
| Monoisotopic Mass | 432.285 Da |
| Topological Polar Surface Area | 81.600 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 612.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 10 |
| 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 | 3 |
| 1. Xiaoting Wang, Shiyao Fu, Ying Han, Xuening Yang, Jing Wang, Xin Yang. (2025) Ursolic acid- betulinic acid-CCM NPs: A delivery system for improving the stability and bioavailability of CCM. FOOD RESEARCH INTERNATIONAL, [PMID:40032459] [10.1016/j.foodres.2025.115947] |
| 2. Chuyue Xiang, Jian Gao, Haoxin Ye, Gerui Ren, Xiangjuan Ma, Hujun Xie, Sheng Fang, Qunfang Lei, Wenjun Fang. (2020) Development of ovalbumin-pectin nanocomplexes for vitamin D3 encapsulation: Enhanced storage stability and sustained release in simulated gastrointestinal digestion. FOOD HYDROCOLLOIDS, [PMID:] [10.1016/j.foodhyd.2020.105926] |
| 3. Gerui Ren, Ruiqi Hu, Jiajun Mao, Xinpei Cai, Tianrong Wang, Xin Song, Wentao Wu, Caixin Zhuge, Min Huang, Hujun Xie, Kejun Cheng. (2026) From poor solubility to precision delivery: Zein–κ-carrageenan nanovehicles unlock dihydromyricetin's bioactive potential. INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, [PMID:41708022] [10.1016/j.ijbiomac.2026.150961] |
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