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438-67-5 分子结构
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sodium (1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl sulfate

ChemBase编号:171
分子式:C18H21NaO5S
平均质量:372.41111
单一同位素质量:372.10073905
SMILES和InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@@](CC1)(C)C(=O)CC2)OS(=O)(=O)[O-].[Na+]
Canonical SMILES:
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1
InChIKey:
VUCAHVBMSFIGAI-ZFINNJDLSA-M

引用这个纪录

CBID:171 http://www.chembase.cn/molecule-171.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
sodium (1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl sulfate
sodium (1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfate
IUPAC传统名
sodium estrone 3-sulfate(1-)
potassium estrone 3-sulfate(1-)
商标名
Conestoral
Evex
Hyhorin
Morestin
Par Estro
Premarin
Prempro/Premphase
Premarin tabs
Premarin Vaginal
Prempro
别名
Estra-1,3,5(10)-trien-17-one 3-(Sulfooxy) Sodium Salt
Estrone Sulfate Sodium Salt
Conestoral
Morestin
NSC 18313
Sodium Estrone-3-sulfate
Estrone 3-Sulfate Sodium Salt, Stabilized with TRISDISCONTINUED. See E889070
Estrone 3-Sulfate Sodium Salt
Estrone Estrone Hydrogen Sulfate
Estrogens
Estrone-sulfate
Estrone Sulphate
Estrone Sulfate Sodium
Estrone Sulfate
Estrone Sodium Sulfate
Estrone Hydrogen Sulfate
Oestrone Sulphate
Sodium Estrone Sulfate
Conjugated Estrogens
CAS号
438-67-5
PubChem SID
46505680
160963634
PubChem CID
23667301

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
E889070 external link 加入购物车 请登录
E889065 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 -1.7480068  质子受体
质子供体 LogD (pH = 5.5) 1.4573227 
LogD (pH = 7.4) 1.457317  Log P 3.8337157 
摩尔折射率 87.9525 cm3 极化性 35.38073 Å3
极化表面积 83.5 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.75  LOG S -4.92 
溶解度 4.50e-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
0.0036 mg/ml expand 查看数据来源
Methanol expand 查看数据来源
外观
Off-White Solid expand 查看数据来源
White Solid expand 查看数据来源
熔点
230-233°C expand 查看数据来源
258-260°C expand 查看数据来源
保存条件
-20°C Freezer expand 查看数据来源
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

详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB00286 external link
Item Information
Drug Groups approved
Description Conjugated estrogens, a mixture of the water-soluble salts of sulfate esters from estrone, equilin, 17 α-dihydroequilin, and other related steroids, may be derived from pregnant equine urine or yam and soy plants. Estrogens are important in the development and maintenance of the female reproductive system and secondary sex characteristics.
Indication For the treatment of moderate to severe vasomotor symptoms associated with the menopause, atrophic vaginitis, osteoporosis, hypoestrogenism due to hypogonadism, castration, primary ovarian failure, breast cancer (for palliation only), and Advanced androgen-dependent carcinoma of the prostate (for palliation only)
Pharmacology Conjugated estrogens, a mixture of the water soluble salts of sulfate esters from estrone, equilin, 17 α-dihydroequilin, and other related steroids, may be derived from pregnant equine urine or yam and soy plants. Estrogens are important in the development and maintenance of the female reproductive system and secondary sex characteristics. They promote growth and development of the vagina, uterus, and fallopian tubes, and enlargement of the breasts. Indirectly, they contribute to the shaping of the skeleton, maintenance of tone and elasticity of urogenital structures, changes in the epiphyses of the long bones that allow for the pubertal growth spurt and its termination, growth of axillary and pubic hair, and pigmentation of the nipples and genitals. Decline of estrogenic activity at the end of the menstrual cycle can bring on menstruation, although the cessation of progesterone secretion is the most important factor in the mature ovulatory cycle. However, in the preovulatory or nonovulatory cycle, estrogen is the primary determinant in the onset of menstruation. Estrogens also affect the release of pituitary gonadotropins. The pharmacologic effects of conjugated estrogens are similar to those of endogenous estrogens.
Toxicity Nausea and vomiting
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Absorption Well absorbed
Half Life 7.4 hours
Protein Binding 90% bound to plasma proteins
Elimination Estradiol, estrone, and estriol are excreted in the urine, along with glucuronide and sulfate conjugates. Exogenous estrogens are metabolized in the same manner as endogenous estrogens.
External Links
RxList
Drugs.com
Toronto Research Chemicals -  E889070 external link
Estrogen used in hormone replacement therapy.
Toronto Research Chemicals -  E889065 external link
Estrogen used in hormone replacement therapy.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Kannel, W., et al.: J. Clin. Epidemiol., 44, 183 (1991)
  • Raisz, L., et al.: J. Clin. Endocrinol. Metab., 81, 37 (1991)
  • Gelfand, M., et al.: Clin. Ther., 19, 383 (1991)
  • Vermeulen, A., et al.: J. Endocrinol. Invest., 22, 110 (1991)
  • Gelfand, M., et al.: Clin. Ther., 19, 383 (1991)
  • Vermeulen, A., et al.: J. Endocrinol. Invest., 22, 110 (1991)
  • Kannel, W., et al.: J. Clin. Epidemiol., 44, 183 (1991)
  • Raisz, L., et al.: J. Clin. Endocrinol. Metab., 81, 37 (1991)
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专利

专利

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