러스신
(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
기본 정보
- CAS
39491-41-3- 표준 SMILES
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
KEBKEYDWZYNHHS-KNQIUGTDSA-N- 분자식
- C44H68O17
- 평균 분자량
- 869 g/mol
- 단동위원소 질량
- 868.4456507
개요
Ruscin(P) has been reported in Ruscus aculeatus with data available.
이름 및 식별자
- 우선 이름
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- 현지명
- 러스신
- 영어명
- RUSCIN
- 분자식
- C44H68O17
- 분자량
- 869
이름 및 동의어
SCHEMBL29532908러스신RUSCINRUSCIN(P)α-L-Arabinopyranoside, (1β,3β)-3-hydroxyspirosta-5,25(27)-dien-1-yl O-β-D-glucopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-
데이터베이스 식별자
- CAS
39491-41-3- PubChem CID
- 13935613
- Nikkaji
- J1.224.179H
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 256 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 61
- 형식 전하
- 0
- 복잡도
- 1,650
물리화학적 성질
- 밀도
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.81 · 12.81±0.70(Predicted)
화학 및 산업
공급사1 곳
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
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