(3R,4aR,6aS,6aS,6bR,9S,10R,12aR,14bR)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
기본 정보
- CAS
103766-07-0- 표준 SMILES
CC1(C)C[C@@H]2C3=CC[C@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
UXNJZCIDKFVLKW-PFDZANHXSA-N- 분자식
- C42H68O15
- 평균 분자량
- 813 g/mol
- 단동위원소 질량
- 812.45582146
이름 및 식별자
- 우선 이름
- (3R,4aR,6aS,6aS,6bR,9S,10R,12aR,14bR)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (3R,4aR,6aS,6aS,6bR,9S,10R,12aR,14bR)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- 영어명
- 21β-[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyloxy]-3β,23-dihydroxyolean-12-en-28-oic acid
- 분자식
- C42H68O15
- 분자량
- 812.99
이름 및 동의어
103766-07-0Anchusoside-5(3R,4aR,6aS,6aS,6bR,9S,10R,12aR,14bR)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidDTXSID4090857621beta-[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyloxy]-3beta,23-dihydroxyolean-12-en-28-oic acid21-[(2-O-Hexopyranosylhexopyranosyl)oxy]-3,23-dihydroxyolean-12-en-28-oic acid(5xi)-21alpha-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-3alpha,24-dihydroxy-9beta,18alpha-olean-12-en-28-oic acidOlean-12-en-28-oic acid, 21-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,23-dihydroxy-, (3beta,4alpha,21beta)-Anchusoside21β-[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyloxy]-3β,23-dihydroxyolean-12-en-28-oic acid
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 256 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,540
물리화학적 성질
- 끓는 점
- 944 · 944.0±65.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.37 · 4.37±0.70(Predicted)
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…