기본산2
(2S,3S,4S,5R,6R)-4-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-3-hydroxy-6-(((1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosan-10-yl)oxy)oxane-2-carboxylic acid
기본 정보
- CAS
208599-88-6- 표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78OC[C@@]9(CCC(C)(C)C[C@H]97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
PDCAFVYIKFVFFL-IRJCFPFDSA-N- 분자식
- C59H96O27
- 평균 분자량
- 1,237.4 g/mol
- 단동위원소 질량
- 1,236.61389778
개요
Primulic acid 2 has been reported in Primula veris with data available.
이름 및 식별자
- 우선 이름
- (2S,3S,4S,5R,6R)-4-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-3-hydroxy-6-(((1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosan-10-yl)oxy)oxane-2-carboxylic acid
- IUPAC
- (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxane-2-carboxylic acid
- 현지명
- 기본산2
- 영어명
- Primulic acid 2
- 분자식
- C59H96O27
- 분자량
- 1237.38
이름 및 동의어
208599-88-6RefChem:398882683-246-7(2S,3S,4S,5R,6R)-4-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-3-hydroxy-6-(((1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosan-10-yl)oxy)oxane-2-carboxylic acid(2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- -1
- 극성 표면적
- 422 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 27
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 86
- 형식 전하
- 0
- 복잡도
- 2,410
물리화학적 성질
- 밀도
- 1.51 · 1.51±0.1 g/cm3 (20 ºC 760 Torr)
- 저장 조건
- -20 °C · -20°C
- 주요 응용
- 음식 및 음료
- InChIKey
- PDCAFVYIKFVFFL-IRJCFPFDSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 1 notifications 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 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도Primulasaponin II is a saponin found in Primula roots.
관련 반응
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