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520-85-4 分子结构
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(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

ChemBase编号:485
分子式:C22H32O3
平均质量:344.48768
单一同位素质量:344.23514488
SMILES和InChIs

SMILES:
O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)[C@H](C3)C)C)CC2)CC1)C)C(=O)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI:
InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
InChIKey:
FRQMUZJSZHZSGN-HBNHAYAOSA-N

引用这个纪录

CBID:485 http://www.chembase.cn/molecule-485.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,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC传统名
medroxyprogesterone
商标名
Aragest
Aragest 5
Asconale
Clinofem
Clinovir
Colirest
DMPA
Depo-Clinovir
Depo-Prodasone
Depo-Progestin
Depo-Promone
Depot-Medroxyprogesterone acetate
Farlutal
Farlutin
G-Farlutal
Gestapuran
Hematrol
Hysron
Indivina
Lunelle
Lutopolar
Lutoral
Med-Pro
Meprate
Metigestrona
MPA Gyn 5
Nadigest
Nidaxin
Novo-Medrone
Oragest
Perlutex
Perlutex Leo
Prodasone
Progestalfa
Progevera
Proverone
Ralovera
Repromap
Repromix
Sirprogen
Sodelut G
Veramix
Provera
别名
17α-羟基-6α-甲基-4-孕烯-3,20-二酮
17α-羟基-6α-甲基孕酮
6α-甲基-5-孕甾烯-17α-醇-3,20-二酮
6-二氢甲地孕酮
甲羟孕酮
Medroxyprogesteronum [INN-Latin]
Medroxyprogesteron acetate
Medroxyprogesteron
Medroxiprogesteronum
Medroxiprogesterona [INN-Spanish]
Medrossiprogesterone [Dcit]
Medroprogesterone Acetate
MAP
Hydroxymethylprogesterone
CBP-1011
Medroxyprogesterone
6α-17-Hydroxy-6-(methyl-d3)-pregn-4-ene-3,20-dione
17α-Hydroxy-6α-methyl-progesterone
17-Hydroxy-6α-methylpregn-4-ene-3,20-dione
NSC 27408
Medroxy Progesterone
17α-Hydroxy-6α-methyl-4-pregnene-3,20-dione
17α-Hydroxy-6α-methylprogesterone
6α-Methyl-5-pregnen-17α-ol-3,20-dione
6-Dihydromegestrol
Medroxyprogesterone
CAS号
520-85-4
EC号
208-298-6
MDL号
MFCD00069474
Beilstein号
2510965
PubChem SID
24870138
24897065
46508895
160963948
PubChem CID
10631
1063110631
Chemspider ID
10185
维基百科标题
Medroxyprogesterone

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 12.699646  质子受体
质子供体 LogD (pH = 5.5) 3.6881983 
LogD (pH = 7.4) 3.6881962  Log P 3.6881983 
摩尔折射率 98.6539 cm3 极化性 38.85521 Å3
极化表面积 54.37 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 3.52  LOG S -4.35 
溶解度 1.54e-02 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
22.2mg/L expand 查看数据来源
Chloroform expand 查看数据来源
Ethyl Acetate expand 查看数据来源
外观
White Solid expand 查看数据来源
熔点
204-206°C expand 查看数据来源
疏水性(logP)
3.5 expand 查看数据来源
保存条件
Refrigerator expand 查看数据来源
RTECS编号
TU5300000 expand 查看数据来源
欧盟危险性物质标志
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
63-48-68 expand 查看数据来源
安全公开号
22-24/25 expand 查看数据来源
GHS危险品标识
GHS08 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H361 expand 查看数据来源
GHS警示性声明
P281 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Gloves expand 查看数据来源
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand 查看数据来源
相关基因信息
rat ... Ar(24208) expand 查看数据来源
级别
VETRANAL™, analytical standard expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
Empirical Formula (Hill Notation)
C22H32O3 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank -  DB00603 external link
Item Information
Drug Groups approved; investigational
Description (6 alpha)-17-Hydroxy-6-methylpregn-4-ene-3,20-dione. A synthetic progestational hormone used in veterinary practice as an estrus regulator. [PubChem]
Indication Used as a contraceptive and to treat secondary amenorrhea, abnormal uterine bleeding, pain associated with endometriosis, endometrial and renal cell carcinomas, paraphilia in males, GnRH-dependent forms of precocious puberty, as well as to prevent endometrial changes associated with estrogens.
Pharmacology Medroxyprogesterone is a synthetic progestin more potent than progesterone.
Toxicity Side effects include loss of bone mineral density, BMD changes in adult women, bleeding irregularities, cancer risks, and thromboembolic disorders.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Absorption Rapidly absorbed from GI tract
Half Life 50 days
Protein Binding 90%
Elimination Following oral dosing, MPA is extensively metabolized in the liver via hydroxylation, with subsequent conjugation and elimination in the urine. Most MPA metabolites are excreted in the urine as glucuronide conjugates with only minor amounts excreted as sulfates.
Clearance * 64110 +/- 42662 mL/min [postmenopausal women under fasting conditions with a single Dose of 2 × 10 mg]
* 74123 +/- 35126 mL/min [postmenopausal women under fasting conditions with a single Dose of 8 × 2.5 mg]
* 41963 +/- 38402 mL/min [postmenopausal women following daily administration of one PROVERA 10 mg tablet for 7 days]
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich -  M6013 external link
Caution
Much of the pharmacology literature refers to medroxyprogesterone acetate as medroxyprogesterone, but they are of course not the same substance.
Sigma Aldrich -  46411 external link
Caution
Much of the pharmacology literature refers to medroxyprogesterone acetate as medroxyprogesterone, but they are of course not the same substance.
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC
Toronto Research Chemicals -  M203550 external link
An orally active progestogen used in hormone replacement therepy (HRT), in the past has been used as a component of oral contraceptives.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Pan, Q., et al.: Mol. Hum. Reprod., 13, 797 (2007)
  • Matsson, P., et al.: J. Pharmacol. Exp. Ther., 323, 19 (2007)
  • Jukosky, J.A., et al.: Bull. Environ. Contam. Toxicol., 81, 230 (2007)
  • Cherkasov, A., et al.: J. Med. Chem., 51, 2047 (2007)
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专利

专利

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