기본 정보
- CAS
150517-85-4- 표준 SMILES
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O- InChIKey
JUJZVMYPNJNART-UHFFFAOYSA-N- 분자식
- C54H91N3O41
- 평균 분자량
- 1,438.3 g/mol
- 단동위원소 질량
- 1,437.5127993
이름 및 식별자
- 우선 이름
- p-Lacto-N-octaose
- IUPAC
- N-[(2S,3R,4R,6R)-2-[(3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- 현지명
- 파라-락토-N-옥타오스
- 영어명
- para-Lacto-N-octaose
- 분자식
- C54H91N3O41
- 분자량
- 1438.3
이름 및 동의어
p-Lacto-N-octaosepara-Lacto-N-octaose150517-85-4SCHEMBL29745225O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-GlucoseO-beta-delta-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose파라-락토-N-옥타오스D-Glucose, O-β-D-galactopyranosyl-(1→3)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→4)-
물성
구조 계산 물성
- XLogP
- -15.7
- 극성 표면적
- 699 Ų
- 수소 결합 공여자 수
- 26
- 수소 결합 수용자 수
- 41
- 회전 가능 결합 수
- 29
- 무거운 원자 수
- 98
- 형식 전하
- 0
- 복잡도
- 2,490
실험 및 물리화학적 성질
Physical DescriptionSolid
물리화학적 성질
- 끓는 점
- 1735.3 · 1735.3±65.0 °C(Predicted)
- 밀도
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.39 · 12.39±0.20(Predicted)
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