基本情報
- CAS
43188-86-9- 標準SMILES
C[C@]12CC/C(=N\OCC(=O)O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO- InChIKey
WXAWNCDYPXVODT-ZAKIEOBNSA-N- 分子式
- C23H33NO7
- 平均分子量
- 435.5 g/mol
- 単同位体質量
- 435.22570239
名称と識別子
- 優先名称
- Hydrocortisone 3-(O-carboxymethyl)oxime
- IUPAC
- 2-[(E)-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
- 現地名
- ヒドロコルチゾン3-(O-カルボキシメチル)オキシム
- 英語名
- 11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione 3-[O-carboxymethyl]oxime
- 分子式
- C23H33NO7
- 分子量
- 435.51
名称と別名
43188-86-9Hydrocortisone 3-(O-carboxymethyl)oximeHydrocortisone 3-(O-Carboxymethyl)oxime (E/Z Mixture)2-[(E)-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid2-[[[(11beta)-11,17,21-Trihydroxy-20-oxopregn-4-en-3-ylidene]amino]oxy]acetic Acid; Cortisol 3-(O-Carboxymethyl)oxime; Cortisol 3-(Carboxymethyloxime); [[[(11beta)-11,17,21-Trihydroxy-20-oxopregn-4-en-3-ylidene]amino]oxy]acetic Acid;DTXSID2054891411Beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione 3-[o-carboxymethyl]oximeNCGC00485143-01H55309({(E)-[(3E)-11beta,17,21-Trihydroxy-20-oxopregn-4-en-3-ylidene]amino}oxy)acetic acidヒドロコルチゾン3-(O-カルボキシメチル)オキシムCORTISOL 3-CMO
名称をさらに表示
HYDROCORTISONE 3-CMOHydrocortisone Impurity 56Cortisol 3-CarboxymethyloximeCORTISOL 3-[O-CARBOXYMETHYL]OXIME4-PREGNEN-11β, 17, 21-TRIOL-3, 20-DIONE 3-O-CARBOXYMETHYLOXIME
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 137 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 8
- 回転可能結合数
- 5
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 838
物理化学的性質
- 沸点
- 650.27 · 650.270±65.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.463 · 1.463±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 貯蔵温度
- room temp
- 溶解性
- chloroform: methanol (1:1): 20mg/mL, clear, colorless to light yellow
- 外見
- powder
- 酸解離定数(Pka)
- 3.147 · 3.147±0.10(predicted)
- 由来生物
- synthetic (organic)
- InChIKey
- WXAWNCDYPXVODT-ZAKIEOBNSA-N
- SMILES
- [H][C@@]12CCC3=CC(\CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)CO)=N\OCC(O)=O
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 1
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用Hydrocortisone 3-(O-Carboxymethyl)oxime is a model steroid that was coupled with bovine serum albumin (F-3-O-CMO-BSA) and used as immunogen to raise the antiserum in New Zealand white rabbits.It is derived from Hydrocortisone (H714615), which is a topical corticosteroid (1), more specifically a glucocorticoid, produced by the zona fasciculata of the adrenal gland (2). Cortisol is released in response to stress and a low level of blood glucocorticoids. Its primary functions are to increase blood sugar through gluconeogenesis (3); suppress the immune system; and aid in fat, protein and carbohydrate metabolism.
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