Basic information
- CAS
78261-67-3- Standard SMILES
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)O- InChIKey
VMPHCYUBONNNJN-ZHCMNPPYSA-N- Molecular formula
- C20H24O5
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.16237386
Names & identifiers
- Preferred name
- 17-Hydroxy-3,11-dioxo-androsta-1,4-diene-17b-carboxylic Acid
- IUPAC
- (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
- English name
- VMPHCYUBONNNJN-ZHCMNPPYSA-N
- Molecular formula
- C20H24O5
- Molecular weight
- 344.4
Names & synonyms
78261-67-3Prednisone EP Impurity JWGZ946T9TPUNII-WGZ946T9TPPrednisone impurity J [EP](17alpha)-17-Hydroxy-3,11-dioxoandrosta-1,4-diene-17-carboxylic acid17-Hydroxy-3,11-dioxo-androsta-1,4-diene-17b-carboxylic Acid17alpha-Hydroxy-3,11-dioxoandrosta-1,4-diene-17beta-carboxylic acidAndrosta-1,4-diene-17-carboxylic acid, 17-hydroxy-3,11-dioxo-, (17alpha)-(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acidAndrosta-1,4-diene-17-carboxylic acid, 17-hydroxy-3,11-dioxo-, (17a)-; Androsta-1,4-diene-17ss-carboxylic acid, 17-hydroxy-3,11-dioxo- (7CI); (17a)-17-Hydroxy-3,11-dioxoandrosta-1,4-diene-17-carboxylic acid; 17a-Hydroxy-3,11-dioxoandrosta-1,4-diene-17ss-carboxylic Acid
Show more names
Loteprednol Impurity 37Testosterone Impurity 51
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 749
Physicochemical properties
- Melting point
- 277 · 277-282 °C (decomp)
- Boiling point
- 574.3 · 574.3±50.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.67 · 3.67±0.60(Predicted)
- color
- White to Off-White
- Major Application
- pharmaceutical small molecule
- FDA UNII
- 946 T9TP · WGZ946T9TP
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 360 D · H360D
- Precautionary statements
- 201 · P201-P202-P280-P308+P313-P405-P501
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
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H360D
- Hazard Classifications
- Repr. 1B
- Precautionary statements
- P201-P202-P280-P308+P313-P405-P501
Chemistry & industry
Applications
Uses17-Hydroxy-3,11-dioxo-androsta-1,4-diene-17β-carboxylic Acid is an intermediate used to prepare (11β,17α)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-androsta-1,4-diene-17-carboxylic acid (E890570) which is a derivative of Loteprednol Etabonate (L471400), an ophthalmic corticosteroid.
Suppliers32 total
清宁生物（江苏博泉生物科技有限公司）王 19352250998 13160238781 · [email protected]
上海科骊科生物技术有限公司021-34975789 18721102763 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
无锡亚肽生物科技有限公司0510-83583050 13771062561 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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