メチルプレドニゾロンアセポナート

Methylprednisolone Aceponate

HCID 63019CAS 86401-95-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: DALKLAYLIPSCQL-YPYQNWSCSA-N
分子式: C27H36O7
平均分子量: 472.6 g/mol
単同位体質量: 472.24610349

概要

Methylprednisolone aceponate is a corticosteroid hormone.

名称と識別子

優先名称: Methylprednisolone Aceponate
IUPAC: [(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
現地名: メチルプレドニゾロンアセポナート
英語名: Methylprednisolone aceponate
分子式: C27H36O7
分子量: 472.57

名称と別名

Methylprednisolone aceponate86401-95-8AdvantanAceponato de metilprednisolonaAceponate de methylprednisoloneMethylprednisoloni aceponasAdventanET54W9J4U2DTXSID202330111beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione, 21-acetate 17-propionate6alpha-methylprednisolone aceponate(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-[2-(acetyloxy)acetyl]-10-hydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate

名称をさらに表示

11β-ヒドロキシ-6α-メチル-21-アセトキシ-17-(プロピオニルオキシ)プレグナ-1,4-ジエン-3,20-ジオン21-(アセチルオキシ)-11β-ヒドロキシ-6α-メチル-17-(1-オキソプロポキシ)プレグナ-1,4-ジエン-3,20-ジオンメチルプレドニソロンアセポナートメチルプレドニゾロンアセポナートアセポン酸メチルプレドニゾロン(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-[2-(アセチルオキシ)アセチル]-10-ヒドロキシ-5,9a,11a-トリメチル-7-オキソ-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イルプロパノアートZK-91588ZK-91-588AceponateZK-91588：SH-440Prednisolone Impurity 21Methilprednisolone aceponateMethylprednisolone Impurity 55

(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-(2-(acetyloxy)acetyl)-10-hydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta(a)phenanthren-1-yl propanoateRefChem:158295DTXCID303301SH-440Methylprednisolone aceponate [INN]C27H36O76?-Methyl Prednisolone Aceponate[(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

データベース識別子

CAS: 86401-95-8
PubChem CID: 63019
DTXSID: DTXSID2023301
ChEMBL: CHEMBL1697782
ChEBI: CHEBI:135762
UNII: ET54W9J4U2
EC Number: 658-084-5、687-724-6
Nikkaji: J25.810E

物性

構造計算による物性

XLogP: 3.8
極性表面積: 107 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 7
重原子数: 34
形式電荷: 0
複雑度: 979

物理化学的性質

融点: 105 · 105 - 108°C
沸点: 595.8 · 595.8±50.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、ジオキサン（微量）、DMSO（微量）、酢酸エチル（微量）
酸解離定数(Pka): 14.05 · 14.05±0.70(Predicted)
外見: 個体
色: ホワイトからオフホワイト
InChIKey: DALKLAYLIPSCQL-TXWHWSFMNA-N
SMILES: O(C(CC)=O)[C@]1(C(COC(C)=O)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(C=C[C@]4(C)[C@H]3[C@H](C[C@]12C)O)=O |&1:5,15,16,18,25,27,28,30,r|

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H360 (96.4%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P260, P264, P270, P280, P318, P319, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 28 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

危険有害性情報

Hazard Classes and Categories · 2 件

Repr. 1A (96.4%)

Repr. 2 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H361

化学と産業

薬理情報

ATC Code · 3 件

H02AB04

D - Dermatologicals

QD - Dermatologicals

MeSH Pharmacological ClassificationSubstances that reduce or suppress INFLAMMATION.

用途と製造

UsesUse (kg; approx.) in Germany (2009): >25

応用分野 · 2 件

説明Methylprednisolone aceponate (MPA) is a new potent topical corticosteroid. Chemically, it is a corticosteroid diester that penetrates the skin rapidly. It is rapidly metabolised and then conjugated, so although potent, it does not appear to cause serious local or systemic side effects. Clinical trials have shown that once daily use is sufficient to control most eczematous conditions and is also appropriate and effective in atopic dermatitis. MPA is effective in the treatment of facial and scalp eczema and sunburn and has shown promising results in the treatment of psoriasis. MPA is also suitable for use in children and infants. MPA is available in a wide range of formulations (0.1%) including creams, ointments, fat ointments, lotions and solutions depending on the patient's individual condition.

使用Methylprednisolone aceponate used in treatment of seborrhoeic dermatitis includes topical treatments such as corticosteroids, antifungals, metronidazole and pimecrolimus.

上流・下流製品情報

上流原料

N,N-ジメチルホルムアミド 6α-メチルプレドニゾロン硝酸プラセオジム(III)六水和物,3N5 Methylprednisolone Ethylothopropionate 無水酢酸

下流製品

Methylprednisolone 17-Propionate

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