기본 정보
- CAS
19855-39-1- 표준 SMILES
C[C@H]1O[C@H](O[C@H]2C[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@@H](O)CC54O)C3)O[C@H](C)[C@H]2O[C@@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O- InChIKey
XBTFSPYPZZJUIG-LAFKWZLNSA-N- 분자식
- C47H74O19
- 평균 분자량
- 943.1 g/mol
- 단동위원소 질량
- 942.48243013
개요
Deacetyllanatoside B has been reported in Digitalis purpurea and Digitalis lanata with data available.
이름 및 식별자
- 우선 이름
- Deacetyllanatoside B
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13R,16S,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- 영어명
- deacetyllanatoside B
- 분자식
- C47H74O19
- 분자량
- 943.09
이름 및 동의어
Deacetyllanatoside BRefChem:1082994243-373-73-((3S,5R,8R,9S,10S,13R,16S,17R)-3-((2S,4S,5R,6R)-5-((2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-((2R,4S,5R,6R)-5-hydroxy-6-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-6-methyloxan-2-yl)oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-oneDesacetyllanatoside BPurpureaglykosid B [German]Desacetyl-lanatosid B [German]Purpureaglykosid BEINECS 243-373-7BRN 0078185SCHEMBL29349504XBTFSPYPZZJUIG-LAFKWZLNSA-N
이름 더 보기
Purpurea BGlucogitoxinDeslanoside BPurpurea glycoside BPurpureaglycoside B CRSCard-20(22)-enolide, 3-[(O-β-D-glucopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxy-, (3β,5β,16β)-
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 282 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 66
- 형식 전하
- 0
- 복잡도
- 1,760
물리화학적 성질
- 녹는점
- 240 °C · 240°C (rough estimate)
- 끓는 점
- 732.1 °C · 732.1°C (rough estimate)
- 밀도
- 1.1255 · 1.1255 (rough estimate)
- 굴절률
- 1.65 · 1.6500 (estimate)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 12.89 · 12.89±0.70(Predicted)
- 주요 응용
- 의약품(소분자)
- InChIKey
- XBTFSPYPZZJUIG-LAFKWZLNSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301+H331 (100%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]
P260, P261, P264, P270, P271, P301+P316, P304+P340, P316, P319, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 3 OralSTOT RE 2
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
공급사3 곳
南京世洲生物科技有限公司13675144456 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
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