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60282-87-3 分子结构
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(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,12-dien-5-one

ChemBase编号:4461
分子式:C21H26O2
平均质量:310.42994
单一同位素质量:310.19328007
SMILES和InChIs

SMILES:
O[C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)[C@@H]2C(=CC(=O)CC2)CC3)C=C1)CC)C#C
Canonical SMILES:
C#C[C@]1(O)C=C[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI:
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKey:
SIGSPDASOTUPFS-XUDSTZEESA-N

引用这个纪录

CBID:4461 http://www.chembase.cn/molecule-4461.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,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,12-dien-5-one
(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.02,7.011,15]heptadeca-6,12-dien-5-one
IUPAC传统名
gestodene
别名
Gestoden
Gestodeno [inn-spanish]
Gestodenum [inn-latin]
Gestodene
SH B 331
(17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,15-dien-20-yn-3-one
CAS号
60282-87-3
PubChem SID
99443276
160967893
PubChem CID
3033968

数据来源

数据来源

所有数据来源 商品来源 非商品来源

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 17.083544  质子受体
质子供体 LogD (pH = 5.5) 3.4557824 
LogD (pH = 7.4) 3.4557824  Log P 3.4557824 
摩尔折射率 92.9881 cm3 极化性 35.607704 Å3
极化表面积 37.3 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 3.15  LOG S -4.73 
溶解度 5.81e-03 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
Acetone expand 查看数据来源
Chloroform expand 查看数据来源
外观
White Solid expand 查看数据来源
熔点
190-192°C expand 查看数据来源
保存条件
-20°C expand 查看数据来源
-20°C Freezer expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
作用靶点
P450 expand 查看数据来源
成盐信息
Free Base expand 查看数据来源
质检报告
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详细说明

详细说明

DrugBank DrugBank Selleck Chemicals Selleck Chemicals TRC TRC
DrugBank -  DB06730 external link
Item Information
Drug Groups approved
Description Gestodene is a progestogen hormonal contraceptive. Products containing gestoden include Meliane, which contains 20 mcg of ethinylestradiol and 75 mcg of gestodene; and Gynera, which contains 30 mcg of ethinylestradiol and 75 mcg of gestodene.
Absorption in vitro 99% using 3H=R5020 / in vivo similar to progesterone
Half Life 16 to 18 hrs.
External Links
Wikipedia
Selleck Chemicals -  S1376 external link
Research Area: Endocrinology
Biological Activity:
Estrogens and progestins are female hormones. They are produced by the body and are necessary for the normal sexual development of the female and for the regulation of the menstrual cycle during the childbearing years. Gestodene is a progestogen hormonal contraceptive. [1]
Toronto Research Chemicals -  G368250 external link
Orally active gestogen with progesterone-like profile of activity. Used 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
  • http://en.wikipedia.org/wiki/Gestodene
  • Duesterberg, B., et al.: Contraception, 24, 673 (1981)
  • Duesterberg, B., et al.: Seroids, 43, 43 (1981)
  • Losert, W., et al.: Arzneim.-Forsch., 35, 459 (1981)
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专利

专利

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