기본 정보
- CAS
56625-83-3- 표준 SMILES
C[C@@H](CC[C@@]1(O)OC2CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO[C@@H]7O[C@H](C)[C@@H](O[C@@H]8O[C@H](C)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)C2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
ZWNYQZLYFIWZCE-XDQXKVLTSA-N- 분자식
- C69H114O37
- 평균 분자량
- 1,535.6 g/mol
- 단동위원소 질량
- 1,534.7038945
이름 및 식별자
- 우선 이름
- Alliumoside E
- IUPAC
- (2R,3R,4S,5S,6R)-2-[(2S)-4-[(6R,7S,9S,13R,16S)-16-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
이름 및 동의어
Alliumoside E56625-83-3RefChem:1076352BRN 1361380beta-D-Glucopyranoside, (3-beta,22-alpha)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-beta-D-glucopyranosyl-(1-3)-O-(O-beta-D-glucopyranosyl-(1-4)-O-6-deoxyl-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-6)-beta-D-glucopyranosyl-(1-2))-
데이터베이스 식별자
- CAS
56625-83-3- PubChem CID
- 3085113
물성
구조 계산 물성
- XLogP
- -6
- 극성 표면적
- 584 Ų
- 수소 결합 공여자 수
- 22
- 수소 결합 수용자 수
- 37
- 회전 가능 결합 수
- 23
- 무거운 원자 수
- 106
- 형식 전하
- 0
- 복잡도
- 2,880
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