6,15-diketo-13,14-dihydroprostaglandin F1alpha

HCID 174013CAS 63983-53-9

基本情報

標準SMILES: CCCCCC(=O)CC[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: KBHLXKOKUVJZIS-MKXGPGLRSA-N
分子式: C20H34O6
平均分子量: 370.5 g/mol
単同位体質量: 370.2355388

名称と識別子

優先名称: 6,15-diketo-13,14-dihydroprostaglandin F1alpha
IUPAC: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
英語名: 6,15-DIKETO-13,14-DIHYDRO PROSTAGLANDIN F1ALPHA
分子式: C20H34O6
分子量: 370.48

名称と別名

63983-53-96,15-Diketo-13,14-dihydro-PGF1alpha6,15-Ddpf3WOJ38O7ZB6,15-Diketo-13,14-dihydroprostaglandin F1alpha6,15-Dioxo-13,14-dihydro-pgf1alphaProstan-1-oic acid, 9,11-dihydroxy-6,15-dioxo-, (9alpha,11alpha)-RefChem:53842413,14-dihydro-6,15-diketo-PGF1 alpha6,15-diketo-13,14-dihydro-PGF1 alpha6,15-DIKETO-13,14-DIHYDRO PROSTAGLANDIN F1alphaUNII-3WOJ38O7ZB

名称をさらに表示

6,15-Diketo-13,14-dihydro-PGF1±6,15-Diketo-13,14-dihydro-PGF1α"6,15-Diketo-13,14-dihydro-PGF1a"6,15-diketo-13,14-dihydro Prostaglandin F1α6,15-diketo-13,14-dihydro-*prostaglandin F1A6,15-DIOXO-9ALPHA,11ALPHA-DIHYDROXY-PROSTAN-1-OIC ACIDProstan-1-oic acid, 9,11-dihydroxy-6,15-dioxo-, (9α,11α)-6,15-diketo-13,14-dihydro Prostaglandin F1α Lipid Maps MS Standard7-((1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl)-6-oxoheptanoic acid

13,14-Dihydro-6,15-diketo-PGF1alpha7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid6,15-diketo-13,14-dihydro PGF1alpha6,15-diketo-13,14-dihydro Prostaglandin F1|Aorb16934986,15-DIKETO-13,14-DIHYDROPROSTAGLANDINF1ALPHASCHEMBL20613687DTXSID60981700

データベース識別子

CAS: 63983-53-9
PubChem CID: 174013
DTXSID: DTXSID60981700
UNII: 3WOJ38O7ZB
EC Number: 633-201-2
Nikkaji: J1.295.637A

物性

構造計算による物性

XLogP: 1.4
極性表面積: 112 Å²
水素結合供与体数: 3
水素結合受容体数: 6
回転可能結合数: 14
重原子数: 26
形式電荷: 0
複雑度: 461

物理化学的性質

沸点: 587.8 · 587.8±45.0 °C(Predicted)
比重(密度): 1.128 · 1.128±0.06 g/cm3(Predicted)
貯蔵温度: 20 °C · −20°C
溶解性: 100 mg/ml; · DMF: >100 mg/ml; DMSO: >50 mg/ml; Ethanol: >16 mg/ml; PBS pH 7.2: >3.3 mg/ml
酸解離定数(Pka): 4.69 · 4.69±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

安全データ

wgk: 3
risk_code: 20/21/22
hazard_code: Xn
safety_code: 7-9

化学と産業

応用分野

使用6,15-Diketo-13,14-dihydro-PGF1α is a metabolite of Prostaglandin (P838600), a primary Prostaglandin; easily crystallized from purified biological extracts. Vasodilator (peripheral).

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