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(2R,3R,4S,5R,6R)-2-(acetoxymethyl)-6-(3-((R)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thioureido)tetrahydro-2H-pyran-3,4,5-triyl triacetate

HCID 178749640
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기본 정보이름 및 식별자물성관련 반응화합물 노트
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기본 정보

CAS
1421852-79-0
표준 SMILES
C=C[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@H](NC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)c1ccnc2ccc(OC)cc12
InChIKey
MSUIGQCAMSHQNO-GWOFQAFOSA-N
분자식
C35H44N4O10S
평균 분자량
712.8 g/mol

이름 및 식별자

우선 이름
(2R,3R,4S,5R,6R)-2-(acetoxymethyl)-6-(3-((R)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thioureido)tetrahydro-2H-pyran-3,4,5-triyl triacetate
IUPAC
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioylamino]oxan-2-yl]methyl acetate
영어명
N-[(8α,9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea
분자식
C35H44N4O10S
분자량
712.82

이름 및 동의어

1421852-79-0(2R,3R,4S,5R,6R)-2-(acetoxymethyl)-6-(3-((R)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thioureido)tetrahydro-2H-pyran-3,4,5-triyl triacetateN-[(8alpha,9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)thiourea[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioylamino]oxan-2-yl]methyl acetateMFCD31537203N-[(8alpha,9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-ThioureaCS-0093207(2R,3R,4S,5R,6R)-2-(acetoxymethyl)-6-(3-((R)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thioureido)tetrahydro-2H-pyran-3,4,5-triyltriacetate9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)thiourea, 98%N-[(8,9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl--D-glucopyranosyl)thioureaN-[(8?,9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-o-acetyl-?-D-glucopyranosyl)thiourea, 98%

물성

구조 계산 물성보충 중

XLogP
2.9
극성 표면적
196 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
13
회전 가능 결합 수
15
무거운 원자 수
50
형식 전하
0
복잡도
1,270

물리화학적 성질

끓는 점
762 · 762.0±70.0 °C(Predicted)
밀도
1.34 · 1.34±0.1 g/cm3(Predicted)
산도 계수 (pKa)
10.63 · 10.63±0.70(Predicted)

관련 반응

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N-[(8|A,9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-|A-D-glucopyranosyl)thiourea
이름 더 보기
9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)thiourea, 98%N-[(8α,9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)thioureaN-[(8α,9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-ThioureaN-[(8Α,9R)-6'-METHOXYCINCHONAN-9-YL]-N'-(2,3,4,6-TETRA-O-ACETYL-Β-D-GLUCOPYRANOSYL)- THIOUREAThiourea, N-[(8α,9R)-6'-methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-N-[(8α,9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)thiourea,99%d.e.
N-[(8alpha,9R)-6'-Methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)thiourea,99%d.e.Thiourea, N-[(8|A,9R)-6'-methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-|A-D-glucopyranosyl)-Thiourea, N-[(8alpha,9R)-6'-methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-

데이터베이스 식별자

CAS
1421852-79-0