기본 정보
- CAS
81720-08-3- 표준 SMILES
OCC1=C[C@@H](O)[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12- InChIKey
JQEFRKPLHFKTFL-SNQOEBIKSA-N- 분자식
- C27H42O20
- 평균 분자량
- 686.6 g/mol
- 단동위원소 질량
- 686.22694372
개요
Rehmannioside D is a glycoside and an iridoid monoterpenoid.
이름 및 식별자
- 우선 이름
- Rehmannioside D
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- 영어명
- [(1S,7aα)-1α-(β-D-Glucopyranosyloxy)-5,7a-dihydro-5α-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4aα(1H)-yl]2-O-β-D-glucopyranosyl-β-D-glucopyranoside
- 분자식
- C27H42O20
- 분자량
- 686.61
이름 및 동의어
Rehmannioside D81720-08-3DTXSID601317004RefChem:1097969DTXCID501746826(2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-2-(((1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,7a-dihydro-1H-cyclopenta(c)pyran-4a-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triolRhmannioside D(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol[(1S,7aalpha)-1alpha-(beta-D-Glucopyranosyloxy)-5,7a-dihydro-5alpha-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4aalpha(1H)-yl]2-O-beta-D-glucopyranosyl-beta-D-glucopyranosideorb1300134SCHEMBL29655353CHEBI:228905
이름 더 보기
Digitalin DRehmannia glycosidesD
물성
구조 계산 물성
- XLogP
- -7.3
- 극성 표면적
- 328 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,110
물리화학적 성질
- 끓는 점
- 1052.4 · 1052.4±65.0 °C(Predicted)
- 밀도
- 1.8 · 1.80
- 용해도
- 20 mg/ml; · DMF: 20 mg/ml; DMSO: 20 mg/ml; PBS (pH 7.2): 10 mg/ml
- 산도 계수 (pKa)
- 12.4 · 12.40±0.70(Predicted)
- 물리적 상태
- 가루
- 색상
- White to off-white
- InChIKey
- JQEFRKPLHFKTFL-AHSHRXGPNA-N
화학 및 산업
응용 분야
용도Rehmannioside D is an active compound that can be used to treat psoriasi and multiple sclerosis.
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