CAS 87952-98-5 Mespirenone (HCID 65660)

기본 정보

CAS: 87952-98-5
표준 SMILES: CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12
InChIKey: CPHJTSJQUQZOLJ-ISIDMKFXSA-N
분자식: C25H30O4S
평균 분자량: 426.6 g/mol
단동위원소 질량: 426.18648061

개요

Mespirenone is a small molecule drug. The usage of the INN stem '-renone' in the name indicates that Mespirenone is a mineralocorticoid receptor (MR, MCR, aldosterone receptor) antagonist. Mespirenone has a monoisotopic molecular weight of 426.19 Da.

이름 및 식별자

우선 이름: Mespirenone
IUPAC: S-[(1'R,2S,2'S,3'S,5'S,7'S,10'S,11'R,18'R)-7',11'-dimethyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-diene]-18'-yl] ethanethioate
현지명: 메스피레논
영어명: Mespirenone
분자식: C25H30O4S
분자량: 426.57

이름 및 동의어

Mespirenone87952-98-5MespirenonaMespirenonumE91TME2I23DTXSID40868989RefChem:156684DTXCID401526897ZK-94 6797',11'-dimethyl-5,14'-dioxospiro(tetrahydrofuran-2,6'-pentacyclo(8.8.0.02,7.03,5.011,16)octadeca-12',15'-diene)-18-yl ethanethioate7alpha-acetylthio-15beta,16beta-methylene-3-oxo-17alpha-pregna-1,4-diene-21,17-carbolactoneMespirenone [INN]

이름 더 보기

메스피레논(7α,15α,16α,17α)-Mespirenone USP/EP/BP7alpha-Acetylthio-15beta,16beta-methylen-3-oxo-1,4-pregnadien-21,17beta-carbolacton(17S)-7α-(Acetylthio)-15α,16α-dihydro-17-hydroxy-3-oxo-3'H-cyclopropa[15,16]pregna-1,4,15-triene-21-carboxylic acid γ-lactone

S-[(1'R,2S,2'S,3'S,5'S,7'S,10'S,11'R,18'R)-7',11'-dimethyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-diene]-18'-yl] ethanethioateZK 94679Mespirenonum [Latin]Mespirenona [Spanish]UNII-E91TME2I23SCHEMBL637071orb1944824CHEMBL1908314

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 85.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 30
형식 전하: 0
복잡도: 935

물리화학적 성질

끓는 점: 614.253 · 614.253±55.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.302 · 1.302±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

화학 및 산업

응용 분야

용도A new mineralocorticoid antagonist; has an inhibition effect on aldosterone-induced hypertension.

공급사10 곳

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上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]

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