기본 정보
- CAS
196944-81-7- 표준 SMILES
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
XJAJBWIEVGWQTM-VKEMISDTNA-N- 분자식
- C25H43NO17
- 평균 분자량
- 629.6 g/mol
- 단동위원소 질량
- 629.2530989
이름 및 식별자
- 우선 이름
- Pseudoacarbose
- IUPAC
- (2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
- 현지명
- 유사아카보스
- 영어명
- Pseudo Acarbose
- 분자식
- C25H43NO17
- 분자량
- 629.61
이름 및 동의어
PseudoacarboseSQZ0LXX062Acarbose impurity H [EP]UNII-SQZ0LXX062Acarbose impurity H [USP](2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal(3R,4R,5S,6R)-5-(((2R,3R,4R,5S,6R)-5-(((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-(hydroACARBOSE IMPURITY H [EP IMPURITY]ACARBOSE IMPURITY H [USP IMPURITY]D-GLUCOSE, O-4,6-DIDEOXY-4-(((1S,4R,5S,6S)-4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)-2-CYCLOHEXEN-1-YL)AMINO)-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-D-Glucose, O-4,6-dideoxy-4-(((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-alpha-D-glucopyranosyl-(1->4)-o-6-deoxy-alpha-D-glucopyranosyl-(1->4)-O-4,6-DIDEOXY-4-(((1S,4R,5S,6S)-4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-ENYL)AMINO)-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-D-GLUCOPYRANOSE
물성
구조 계산 물성
- XLogP
- -7.8
- 극성 표면적
- 309 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 928
물리화학적 성질
- 끓는 점
- 1006.391 · 1006.391±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.649 · 1.649±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 12.395 · 12.395±0.20(predicted)
- InChIKey
- XJAJBWIEVGWQTM-VKEMISDTNA-N
- SMILES
- [C@@H]1(O[C@@H]2C(O)C(O)[C@H](O[C@@H]3C(O)C(O)[C@H](NC4C=C(CO)C(O)C(O)C4O)C(C)O3)C(C)O2)C(CO)OC(O)C(O)C1O |&1:0,2,7,9,14,w:37,r|
화학 및 산업
응용 분야
용도Pseudo Acarbose is an homolog of Acarbose (A123500) for use in the treatment of diabetes. Acarbose impurity H.
공급사
불러오는 중…
공개 문의
불러오는 중…
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…