2-[(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

• ChemBase编号: 125
• 分子式: C28H37ClO7
• 平均质量: 521.04218
• 单一同位素质量: 520.2227812
• SMILES: Cl[C@H]1[C@H]2[C@H]3[C@@]([C@](OC(=O)CC)([C@@H](C3)C)C(=O)COC(=O)CC)(C[C@H](O)[C@@H]2[C@@]2(C(=CC(=O)C=C2)C1)C)C
• Canonical SMILES: CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2[C@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
• InChI: InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1
• InChIKey: DJHCCTTVDRAMEH-DUUJBDRPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate; 2-[(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
• IUPAC传统名: modrasone; aclovate
• 商标名: Aclovate
• 别名: Alclometasone dipropionate; Alclometasone; AlcloMetasone dipropionate

登记号

• CAS号: 66734-13-2
• PubChem SID: 160963588
• PubChem CID: 636374

理论计算性质

JChem

• Acid pKa: 14.795353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9671123
• LogD (pH = 7.4): 3.9671123
• Log P: 3.9671123
• 摩尔折射率: 135.1652 cm^3
• 极化性: 53.096844 Å^3
• 极化表面积: 106.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.28
• LOG S: -5.27
• 溶解度: 2.81e-03 g/l

分子性质

理化性质

• 溶解度: Insoluble
• 疏水性(logP): 2.7

产品相关信息

• 纯度: 97%

详细说明

DrugBank - DB00240

• Drug Groups: approved
• Description: Alclometasone is synthetic glucocorticoid steroid for topical use in dermatology as anti-inflammatory, antipruritic, antiallergic, antiproliferative and vasoconstrictive agent. [Wikipedia]
• Indication: For the relief of the inflammatory and pruritic manifestations of corticosteroid-responsive dermatoses.
• Pharmacology: Alclometasone is a synthetic corticosteroid for topical dermatologic use. The corticosteroids constitute a class of primarily synthetic steroids used topically as anti-inflammatory and antipruritic agents. Alclometasone is a selective glucocorticoid receptor agonist.
• Toxicity: Symptoms of overdose include suppression of adrenal glands, temporary decrease in white blood cell counts, symptoms of hypersensitivity (such as skin rash, hives, itching, and difficulty breathing), and increased susceptibility to infection.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• Absorption: Topical corticosteroids can be absorbed from normal intact skin. Studies have shown that approximately 3% of steroid is absorbed during 8 hours of contact with intact skin of normal volunteers.
• External Links: Wikipedia; RxList; PDRhealth; Drugs.com