Bacopaside N1
기본 정보
- CAS
871706-74-0- 표준 SMILES
CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[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(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1- InChIKey
SVQXVHMYGCMXPS-MKDZWUQGSA-N- 분자식
- C42H68O14
- 평균 분자량
- 797 g/mol
개요
Bacopaside N1 has been reported in Bacopa monnieri with data available.
이름 및 식별자
- 우선 이름
- Bacopaside N1
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- 영어명
- Bacopaside N1
- 분자식
- C42H68O14
- 분자량
- 796.98
이름 및 동의어
Bacopaside N1871706-74-0(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo(18.2.1.01,14.02,11.05,10.015,20)tricosan-7-yl)oxy)oxan-4-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triolRefChem:116277orb1690194SCHEMBL30190186HY-N8222AKOS040758413FS-7370DA-50923CS-0140325
이름 더 보기
β-D-Glucopyranoside, (3β,16β,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl 3-O-β-D-glucopyranosyl-
E89047T40989
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 217 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,510
물리화학적 성질
- 녹는점
- 256 · 256-260 °C
- 끓는 점
- 915.3 · 915.3±65.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.7 · 12.70±0.70(Predicted)
관련 반응
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