Basic information
- CAS
2868-48-6- Standard SMILES
COC(=O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C- InChIKey
BWDRDVHYVJQWBO-UHFFFAOYSA-N- Molecular formula
- C25H42O4
- Average molar mass
- 406.6 g/mol
- Monoisotopic mass
- 406.30830982
Names & identifiers
- Preferred name
- methyl 4-(3,6-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
- IUPAC
- methyl 4-(3,6-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
- English name
- Hyodeoxycholic acid methyl ester
- Molecular formula
- C25H42O4
- Molecular weight
- 406.6
Names & synonyms
2868-48-6Oprea1_395339Oprea1_620769methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoateAKOS000621307AKOS024304432LS-15131methyl 4-(3,6-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)pentanoateST502319095|A-Cholanic acid-3|A,6|A-diol methyl ester3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid methyl ester3|A,6|A-Dihydroxy-5|A-cholan-24-oic acid methyl ester; 3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid methyl ester; Hyodeoxycholic acid methyl ester; Hyodeoxycholic Acid Methyl Ester; methyl hyodeoxycholanoate;
Show more names
METHYL HYODEOXYCHOLATE3,6-Bis(tosyloxy)-αMethylHyodeoxycholate>DeoxycholicacidImpurity11Methyl Hyodeoxycholate, ≥ 98.0%Hyodeoxycholic acid methyl esterHyodesoxycholic acid methyl ester
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 620
Physicochemical properties
- Melting point
- 86 °C · 86 °C
- Boiling point
- 507.6 · 507.6±25.0 °C(Predicted)
- Density
- 1.089 · 1.089±0.06 g/cm3(Predicted)
- refractive index
- 8 ° · 8 ° (C=1, EtOH)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 14.79 · 14.79±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- InChIKey
- BWDRDVHYVJQWBO-QWXHOCAMSA-N
- SMILES
- [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)OC
- UNSPSC Code
- 12352202 · 12352202
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesInhibits the oxidation of cholesterol. A cholesterol derivative with hemolytic properties.
Upstream & downstream products
Downstream products
Suppliers56 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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