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35189-28-7 分子结构
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(1S,2R,5E,10R,11S,14R,15S)-15-ethyl-14-ethynyl-5-(hydroxyimino)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

ChemBase编号:833
分子式:C23H31NO3
平均质量:369.49714
单一同位素质量:369.23039386
SMILES和InChIs

SMILES:
O([C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)[C@@H]2C(=C/C(=N/O)/CC2)CC3)CC1)CC)C#C)C(=O)C
Canonical SMILES:
O/N=C/1\CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C#C)OC(=O)C)CC
InChI:
InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKey:
KIQQMECNKUGGKA-NMYWJIRASA-N

引用这个纪录

CBID:833 http://www.chembase.cn/molecule-833.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(1S,2R,5E,10R,11S,14R,15S)-15-ethyl-14-ethynyl-5-(hydroxyimino)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate
(1S,2R,5E,10R,11S,14R,15S)-15-ethyl-14-ethynyl-5-(hydroxyimino)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate
IUPAC传统名
norgestimate
商标名
Ortho Cyclen-21
Ortho Cyclen-28
Ortho Tri-Cyclen
Ortho-Prefest
别名
(17α)-17-(Acetyloxy)-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-Oxime
D-138
ORF-10131
Dexnorgestrel Acetime
Norgestimato [INN-Spanish]
Norgestimatum [INN-Latin]
Norgestimate
CAS号
35189-28-7
PubChem SID
46507381
160964296
PubChem CID
6540478

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
TRC
N686000 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 11.466128  质子受体
质子供体 LogD (pH = 5.5) 4.1106176 
LogD (pH = 7.4) 4.1123424  Log P 4.112402 
摩尔折射率 104.9987 cm3 极化性 41.020058 Å3
极化表面积 58.89 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 3.8  LOG S -4.84 
溶解度 5.31e-03 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
Chloroform expand 查看数据来源
Methanol expand 查看数据来源
外观
White Solid expand 查看数据来源
熔点
230-232°C expand 查看数据来源
疏水性(logP)
4.8 expand 查看数据来源
保存条件
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB00957 external link
Item Information
Drug Groups approved
Description Norgestimate is a form of progesterone, which is a female hormone important for the regulation of ovulation and menstruation. Norgestimate is used with estradiol to treat the symptoms of menopause.
Indication For the prevention of pregnancy
Pharmacology Norgestimate is used as a female contraceptive. Norgestimate is a progestin or a synthetic form of the naturally occurring female sex hormone, progesterone. In a woman's normal menstrual cycle, an egg matures and is released from the ovaries (ovulation). The ovary then produces progesterone, preventing the release of further eggs and priming the lining of the womb for a possible pregnancy. If pregnancy occurs, progesterone levels in the body remain high, maintaining the womb lining. If pregnancy does not occur, progesterone levels in the body fall, resulting in a menstrual period. Norgestimate tricks the body processes into thinking that ovulation has already occurred, by maintaining high levels of the synthetic progesterone. This prevents the release of eggs from the ovaries.
Affected Organisms
Humans and other mammals
Biotransformation GI tract/Hepatic
Half Life 12-30 hours
External Links
Wikipedia
RxList
Toronto Research Chemicals -  N686000 external link
Progestogen. In combination with estrogen as oral contraceptive.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Hahn, D.W., et al.: Contraception, 16, 541 (1977)
  • Weintraub, H.S., et al.: J. Pharm. Sci., 67, 1406 (1977)
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专利

专利

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互联网资源

互联网资源

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