기본 정보
- CAS
1309929-72-3- 표준 SMILES
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C3- InChIKey
QSRAJVGDWKFOGU-NCGAPWICSA-N- 분자식
- C44H70O22
- 평균 분자량
- 951 g/mol
- 단동위원소 질량
- 950.43587386
이름 및 식별자
- 우선 이름
- Stevioside E
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
- 영어명
- Stevia impurity (13-[(2-O-6-deoxy-β-D-glucopyranosyl-3-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]ent-kaur-16-en-19-oic acid β-D-glucopyranosyl ester)
- 분자식
- C44H70O22
- 분자량
- 951.02
이름 및 동의어
Stevioside E1309929-72-313-[2-O-(6-Deoxy-beta-D-glucopyranosyl)-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]kaura-16-ene-18-oic acid beta-D-glucopyranosyl esterorb1680253HY-N12599TN6498AKOS040763513CS-0998054Stevia impurity (13-[(2-O-6-deoxy-??-D-glucopyranosyl-3-O-??-D-glucopyranosyl-??-D-glucopyranosyl)oxy]ent-kaur-16-en-19-oic acid ??-D-glucopyranosyl ester)Stevia impurity (13-[(2-O-6-deoxy-?2-D-glucopyranosyl-3-O-?2-D-glucopyranosyl-?2-D-glucopyranosyl)oxy]ent-kaur-16-en-19-oic acid ?2-D-glucopyranosyl ester)13-[2-o-(6-Deoxy-beta-D-glucopyranosyl)-3-o-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]kaura-16-ene-18-oic acid beta-D-glucopyra nosyl ester13-[(2-O-6-deoxy-beta-D-glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]ent-kaur-16-en-19-oic acid beta-D-glucopyranosyl ester
이름 더 보기
Kaur-16-en-18-oic acid, 13-[(O-6-deoxy-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosyl)oxy]-, β-D-glucopyranosyl ester, (4α)-
물성
구조 계산 물성
- XLogP
- -2.3
- 극성 표면적
- 354 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 66
- 형식 전하
- 0
- 복잡도
- 1,740
물리화학적 성질
- 끓는 점
- 1070 · 1070.0±65.0 °C(Predicted)
- 밀도
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.51 · 12.51±0.70(Predicted)
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