베타-에신
(2S,3R,4S,5S,6S)-6-[[(3S,4S,6aR,6bR,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
기본 정보
- CAS
11072-93-8- 표준 SMILES
C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@H]5O[C@H](C(=O)O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@@]1(C)C[C@H]2O- InChIKey
AXNVHPCVMSNXNP-YVTXESRXSA-N- 분자식
- C55H86O24
- 평균 분자량
- 1,131.3 g/mol
- 단동위원소 질량
- 1,130.55090361
개요
beta-Escin has been reported in Aesculus hippocastanum with data available.
이름 및 식별자
- 우선 이름
- (2S,3R,4S,5S,6S)-6-[[(3S,4S,6aR,6bR,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
- IUPAC
- (2S,3R,4S,5S,6S)-6-[[(3S,4S,6aR,6bR,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
- 현지명
- 베타-에신
- 영어명
- beta-Escin
- 분자식
- C55H86O24
- 분자량
- 1131.26
이름 및 동의어
beta-Escin11072-93-8베타-에신B-escinBETA-AESCINβ-Escinb-Aescinβ-Aescinbeta-Reparilbeta-Aescinubeta-aescusanEscin (350 mg)
데이터베이스 식별자
- CAS
11072-93-8、26339-90-2- PubChem CID
- 102514740
- ChEMBL
CHEMBL504794- EC Number
- 600-985-2
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 388 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 79
- 형식 전하
- 0
- 복잡도
- 2,300
물리화학적 성질
- 녹는점
- 222 · 222-223°
- 끓는 점
- 764.81 °C · 764.81°C (rough estimate)
- 밀도
- 1.12 · 1.1200 (rough estimate)
- 굴절률
- 1.65 · 1.6500 (estimate)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 용해도
- 1 mg/ml,DMSO: · DMF: 1 mg/ml,DMSO: 1 mg/ml
- 물리적 상태
- 가루
- 색상
- 하얀색
- 주요 응용
- 제약
- InChIKey
- YFESOSRPNPYODN-LNXBMLMBSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P317, P319, P330, P337+P317, P391, 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. 4 (100%)
안전 데이터
- wgk
- 2
- rtecs
- KF6296000
- 독성
- LD50 in mice, rats, guinea pigs (mg/kg): 1.4, 2.0, 7.2 i.v.; 134, 400, 188 orally (Hampel)
- HS 번호
- 2938900000
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 22-24/25
- Hazard Classifications
- Acute Tox. 4 OralSkin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Peripheral vascular disorders
관련 반응
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