기본 정보
- CAS
158528-74-6- 표준 SMILES
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)[C@@H]4OC(N(C)C)=N[C@H]34)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O- InChIKey
JKZWXCROKVWNOA-IVDIANBESA-N- 분자식
- C25H42N4O14
- 평균 분자량
- 622.6 g/mol
이름 및 식별자
- 우선 이름
- N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[[(3aS,4R,5R,6R,6aS)-2-(dimethylamino)-5-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-4-yl]oxy]-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- IUPAC
- N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[[(3aS,4R,5R,6R,6aS)-2-(dimethylamino)-5-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-4-yl]oxy]-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- 영어명
- .beta.-D-Allopyranoside, 2-(dimethylamino)-3a,5,6,6a-tetrahydro-5-hydroxy-6-(hydroxymethyl)-4H-cyclopentoxazol-4-yl 2-(acetylamino)-4-O-2-(acetylamino)-2-deoxy-.beta.-D-allopyranosyl-2-deoxy-, 3aS-(3a.alpha.,4.alpha.,5.beta.,6.alpha.,6a.alpha.)-
- 분자식
- C25H42N4O14
- 분자량
- 622.63
이름 및 동의어
β-D-Allopyranoside, 2-(dimethylamino)-3a,5,6,6a-tetrahydro-5-hydroxy-6-(hydroxymethyl)-4H-cyclopentoxazol-4-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-allopyranosyl]-2-deoxy-, [3aS-(3aα,4α,5β,6α,6aα)]- (9CI).beta.-D-Allopyranoside, 2-(dimethylamino)-3a,5,6,6a-tetrahydro-5-hydroxy-6-(hydroxymethyl)-4H-cyclopentoxazol-4-yl 2-(acetylamino)-4-O-2-(acetylamino)-2-deoxy-.beta.-D-allopyranosyl-2-deoxy-, 3aS-(3a.alpha.,4.alpha.,5.beta.,6.alpha.,6a.alpha.)-
데이터베이스 식별자
- CAS
158528-74-6- Nikkaji
- J858.906B
물성
구조 계산 물성
- XLogP
- -5.2
- 극성 표면적
- 262 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,020
물리화학적 성질
- 밀도
- 1.78 · 1.78±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.75 · 12.75±0.70(Predicted)
관련 반응
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