(1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 138
• 分子式: C22H32O3
• 平均质量: 344.48768
• 单一同位素质量: 344.23514488
• SMILES: O[C@@H]1[C@H]2[C@H]([C@H]3[C@](C1)([C@H](CC3)C(=O)C)C)C[C@@H](C1=CC(=O)CC[C@]21C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1
• InChIKey: GZENKSODFLBBHQ-ILSZZQPISA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one; (1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
• IUPAC传统名: medrysone
• 商标名: HMS Liquifilm; Medrifar; Medritonic; Medrocort; Visudrisone; HMS
• 别名: 11β-Hydroxy-6α-methyl-4-pregnene-3,20-dione; 6α-Methyl-11β-hydroxyprogesterone; 11β-Hydroxy-6α-methyl-4-pregnene-3,20-dione; Medrysone; 6α-METHYL-11β-HYDROXYPROGESTERONE; Hydroxymesterone; Medrysone

登记号

• CAS号: 2668-66-8
• EC号: 220-208-7
• MDL号: MFCD00056477
• PubChem SID: 46506584; 24896551; 160963601
• PubChem CID: 247839

理论计算性质

JChem

• Acid pKa: 19.136774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1268592
• LogD (pH = 7.4): 3.1268587
• Log P: 3.1268587
• 摩尔折射率: 98.8464 cm^3
• 极化性: 38.85521 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -4.01
• 溶解度: 3.37e-02 g/l

分子性质

理化性质

• 疏水性(logP): 3.2

安全信息

• 保存条件: 2-8°C
• RTECS编号: TU5250000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

详细说明

MP Biomedicals - 02155577

(11β-Hydroxy-6α-methyl-4-pregnene-3,20-dione; Medrysone)

DrugBank - DB00253

• Drug Groups: approved
• Description: Medrysone is a corticosteroid used in ophthalmology. [Wikipedia]
• Indication: For the treatment of allergic conjunctivitis, vernal conjunctivitis, episcleritis, and epinephrine sensitivity.
• Pharmacology: Medrysone is a topical anti-inflammatory corticoidsteroids for ophthalmic use. In patients with increased intraocular pressure and in those susceptible to a rise in intraocular pressure, there is less effect on pressure with medrysone than with dexamethasone or betamethasone. Corticoidsteroids inhibit the edema, fibrin deposition, capillary dilation, and phagocytic migration of the acute inflammatory response, as well as capillary proliferation, deposition of collagen, and scar formation.
• Affected Organisms: Humans and other mammals
• Absorption: Rapidly absorbed following oral administration.
• External Links: Wikipedia; RxList; Drugs.com