CAS 566-65-4 5alpha-Dihydroprogesterone (HCID 92810)

名称と識別子

優先名称: 5alpha-Dihydroprogesterone
IUPAC: (5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
現地名: 3α-オキソ-5α-プレグナン20-オン
英語名: 5α-Pregnane-3,20-dione
分子式: C21H32O2
分子量: 316.48

名称と別名

566-65-45alpha-Pregnane-3,20-dione3,20-Allopregnanedione5-alpha-Dihydroprogesterone5alpha-Dihydroprogesterone3,20-Dioxo-5alpha-pregnane98G4S1OH0Z(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-oneDTXSID301017277NSC-18319CHEBI:289525alpha DHP

名称をさらに表示

allo-プレグナン-3,20-ジオン5α-プレグナン-3,20-ジオン5α-プレグナン3α-オール-20-オン5α-プレグナ-3,20-ジオン3,20-アロプレグナンジオンアロプレグナン-3,20-ジオンアロプレグナンジオン5アルファ-ジヒドロプロゲステロン5α-プレグナンジオン3α-オキソ-5α-プレグナン20-オン5α-ジヒドロプロゲステロン5A-プレグナン-3,20-ジオン5Α-プレグナン-3,20-ジオン(1,2,4,5,6,7-D6)5Α-プレグナン-3,20-ジオン (ALLO)(1S,3aS,3bR,5aS,9aS,9bS,11aS)-1-アセチル-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-7-オン5α-dihydroprogesteronePregnane-3,20-dione5α-pregnane-3,20-dione5-Alpha-Dihydro Progesterone-d8ALLOPREGNANDIONEAllopregnanedionePregnane-3,20-dloneEstrone Impurity 235A-PREGNAN-3,20-DIONE

5alpha-DHP5beta DHP5beta-DHP5 alpha Pregnanedione5-alpha-Pregnanedione3,20 Allopregnanedione5 beta Dihydroprogesterone5 alpha Dihydroprogesterone

データベース識別子

CAS: 566-65-4
PubChem CID: 92810
DTXSID: DTXSID301017277
ChEMBL: CHEMBL407717
ChEBI: CHEBI:28952
UNII: 98G4S1OH0Z
EC Number: 209-297-3
Nikkaji: J6.519F

物性

構造計算による物性

XLogP: 4.4
極性表面積: 34.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 23
形式電荷: 0
複雑度: 538

実験および物理化学的性質

Melting Point200 °C

Physical DescriptionSolid

Kovats Retention Index2665

物理化学的性質

融点: 200 °C · 200 °C
沸点: 429.2 · 429.2±38.0 °C(Predicted)
比重(密度): 1.048 · 1.048±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: 個体
色: ホワイトからオフホワイト
InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey: XMRPGKVKISIQBV-CVHNGYJVSA-N
SMILES: C1(=O)CC2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H](C(=O)C)CC3)CC2
CAS データベース: 566 · 566-65-4(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,20-Allopregnanedione(566-65-4)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H351 (50%): Suspected of causing cancer [Warning Carcinogenicity]；H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H361fd (50%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (50%)；Acute Tox. 4 (50%)；Carc. 2 (50%)；Repr. 2 (50%)

安全データ

wgk: 3
rtecs: TU4157150
hs_code: 2937.29.9095

化学と産業

薬理情報

Tissue LocationsFibroblasts；Testis

Cellular LocationsExtracellular；Membrane

Metabolite Pathways · 1 件

11-beta-hydroxylase deficiency (CYP11B1)；17-alpha-hydroxylase deficiency (CYP17)；21-hydroxylase deficiency (CYP21)；3-Beta-Hydroxysteroid Dehydrogenase Deficiency；Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency；Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency；Apparent mineralocorticoid excess syndrome；Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH；Corticosterone methyl oxidase I deficiency (CMO I)；Corticosterone methyl oxidase II deficiency - CMO II；Total 11 pathways, visit the HMDB page for details

応用分野

使用(5α)-Pregnane-3,20-dione exerts neuroprotective effects in chronic autoimmune encephalomyelitis (EAE). The neuroactivity of the steroid acts as a therapeutic agent for multiple sclerosis.

上流・下流製品情報

上流原料

5β-プレグナン-3,20-ジオンプロゲステロン

下流製品

Pregnan-20-one, 3-hydroxy-3-methyl-, (3β,5α)-ガナキソロン 5α-プレグナン-20-オン

サプライヤー100 社

Shanghai Biolang Biotechnology Co., Ltd.+86-15970428662 +86-13397199602 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

補足説明 · 1 件

定義ChEBI: 5alpha-pregnane-3,20-dione is a C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has a role as a human metabolite and a progestogen. It is a 20-oxo steroid, a C21-steroid hormone and a 3-oxo-5alpha-steroid. It is functionally related to a progesterone. It derives from a hydride of a 5alpha-pregnane.