기본 정보
- CAS
120406-34-0- 표준 SMILES
COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O- InChIKey
WKQLGHCWJNLUKK-CPPDSBOHSA-N- 분자식
- C30H38O15
- 평균 분자량
- 638.6 g/mol
- 단동위원소 질량
- 638.2210705
개요
(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has been reported in Rehmannia glutinosa, Pedicularis artselaeri, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Jionoside D
- IUPAC
- [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- 영어명
- CISTANOSIDE C
- 분자식
- C30H38O15
- 분자량
- 638.61
이름 및 동의어
Jionoside D120406-34-0[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate((2R,3R,4R,5R,6R)-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateRefChem:150496(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoateCHEMBL555710orb1684494SCHEMBL30617445HY-N0025TN1811AKOS032946046
이름 더 보기
CISTANOSIDE CJionoside D (Cistanoside C)β-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
CS-0007094
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 234 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 952
물리화학적 성질
- 끓는 점
- 886.678 · 886.678±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.54 · 1.54±0.1 g/cm3 (20 ºC 760 Torr)
- 산도 계수 (pKa)
- 9.314 · 9.314±0.10(predicted)
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