(6-(6-(6-((12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta(A)Phenanthren-3-Yl)Oxy)-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-2-Methyl-3-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxan-4-Yl) Acetate
기본 정보
- CAS
17575-22-3- 표준 SMILES
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O- InChIKey
JAYAGJDXJIDEKI-UHFFFAOYSA-N- 분자식
- C49H76O20
- 평균 분자량
- 985.1 g/mol
- 단동위원소 질량
- 984.49299481
개요
lanatoside-C has been reported in Digitalis viridiflora, Digitalis lanata, and Digitalis parviflora with data available.
이름 및 식별자
- 우선 이름
- (6-(6-(6-((12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta(A)Phenanthren-3-Yl)Oxy)-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-2-Methyl-3-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxan-4-Yl) Acetate
- IUPAC
- [6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
- 영어명
- LANATOSIDE C
- 분자식
- C49H76O20
- 분자량
- 985.12
이름 및 동의어
[6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate(6-(6-(6-((12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta(A)Phenanthren-3-Yl)Oxy)-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-4-Hydroxy-2-Methyloxan-3-Yl)Oxy-2-Methyl-3-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxan-4-Yl) AcetateRefChem:1050650CelanideDigilanide CC49H76O20CeglunatCard-20(22)-enolide, 3-[(O-beta-D-glucopyranosyl-(1-->4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3beta,5beta,12beta)-NSC7533Card-20(22)-enolide,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3.beta.,5.beta.,12.beta.)-
물성
구조 계산 물성
- XLogP
- 0.2
- 극성 표면적
- 288 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 69
- 형식 전하
- 0
- 복잡도
- 1,870
물리화학적 성질
- 녹는점
- 272 · 272-274°C
- 끓는 점
- 741.7 °C · 741.7°C (rough estimate)
- 밀도
- 1.42 · 1.42±0.1 g/cm3 (20 ºC 760 Torr)
- 굴절률
- 1.763 · 1.7630 (estimate)
- 저장 조건
- -20 °C · -20°C
- 용해도
- 50 · DMSO:50.0(Max Conc. mg/mL);50.75(Max Conc. mM)Ethanol:2.0(Max Conc. mg/mL);2.03(Max Conc. mM)
- 산도 계수 (pKa)
- 12.89 · 12.89±0.70(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 안정성
- 흡습성
- InChIKey
- JAYAGJDXJIDEKI-PTGWOZRBSA-N
- LogP
- 0.07 · 0.070
화학적 성질
White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- rtecs
- OE2100000
- ridadr
- UN 2811 6.1/PG 2
- risk_code
- 23/24/25
- hazard_code
- T
- safety_code
- 36/37/39-45
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 3 OralSTOT RE 2
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
응용 분야
용도Glycosides
상·하류 제품 정보
상류 원료
공급사100 곳
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