Norelgestromin (USAN:INN:BAN)

HCID 9568628CAS 74183-55-4

部分構造検索類似構造を探す

基本情報

標準SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: ISHXLNHNDMZNMC-VTKCIJPMSA-N
分子式: C21H29NO2
平均分子量: 327.5 g/mol

概要

Norelgestromin is a steroid. It derives from a hydride of an estrane.

名称と識別子

優先名称: Norelgestromin (USAN:INN:BAN)
IUPAC: (3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
英語名: (3E)-17-Deacetylnorgestimate
分子式: C21H29NO2
分子量: 327.46

名称と別名

Norelgestromin (USAN:INN:BAN)RefChem:1092581anti-Norelgestromin74183-55-4(E)-17-Deacetylnorgestimate((E)-Norelgestromin)17-Desacetyl NorgestimateNorelgestromin, (E)-UM2XKY25DH17-Deacetylnorgestimate, (E)-(3Z)-17-Desacetyl NorgestimateUNII-UM2XKY25DH

名称をさらに表示

(3E)-17-Deacetylnorgestimate18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, oxime, (3E,17α)-

Norgestimate impurity C [EP]Ortho EvraNorgestimate metabolite Norelgestromin(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol(3E)-13beta-Ethyl-3-(hydroxyimino)-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, oxime, (3E,17alpha)-(8R,9S,10R,13S,14S,17R,E)-13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one oximeNorgestimate EP Impurity C

データベース識別子

CAS: 74183-55-4
PubChem CID: 9568628
ChEBI: CHEBI:135398
UNII: UM2XKY25DH
Nikkaji: J968.614B

物性

構造計算による物性

XLogP: 3.6
極性表面積: 52.8 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 24
形式電荷: 0
複雑度: 641

物理化学的性質

融点: 199 · 199-200 °C(Solv: acetonitrile (75-05-8); ethyl acetate (141-78-6))
沸点: 491.9 · 491.9±45.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 12.22 · 12.22±0.60(Predicted)
外見: 個体
色: ホワイトからオフホワイト

化学と産業

薬理情報

ATC CodeG03AA13

応用分野 · 1 件

使用E-17-Deacetylnorgestimate is a metabolite of Norgestimate. A contraceptive for birth control used by women.Note- The oxime isomerizes when: 1) Heated in any solvent or heating the crystalline form 2) Dissolved in MeOH at room temperature very quickly 3) Dissolved in acetone or CHCl3 at room temperature in a couple of hours at room temperature4) In EtOAc or EtOAc/isooctane over a couple of days at RT. It is stable in the crystalline form.

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