기본 정보
- CAS
219944-26-0- 표준 SMILES
CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@]21CO- InChIKey
QNJDQOXANNQTAE-SKMDHJHASA-N- 분자식
- C54H86O24
- 평균 분자량
- 1,119.2 g/mol
- 단동위원소 질량
- 1,118.55090361
개요
escin v has been reported in Aesculus hippocastanum with data available.
이름 및 식별자
- 우선 이름
- Escin V
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
이름 및 동의어
Escin V9S32RN9C5AUNII-9S32RN9C5A219944-26-0.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-22-(ACETYLOXY)-16,23,28-TRIHYDROXY-21-(2-METHYL-1-OXOPROPOXY)OLEAN-12-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-3.BETA.-(2-O,4-O-BIS(.BETA.-D-GLUCOPYRANOSYL)-.BETA.-D-GLUCOPYRANURONOSYLOXY)OLEAN-12-ENE-16.ALPHA.,21.BETA.,22.ALPHA.,24,28-PENTOL 21-ISOBUTYRATE 22-ACETATE3beta-(2-o,4-o-Bis(beta-D-glucopyranosyl)-beta-D-glucopyranuronosyloxy)olean-12-ene-16alpha,21beta,22alpha,24,28-pentol 21-isobutyrate 22-acetatebeta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-22-(acetyloxy)-16,23,28-trihydroxy-21-(2-methyl-1-oxopropoxy)olean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4-hydroxy-3,5-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 388 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 78
- 형식 전하
- 0
- 복잡도
- 2,210
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