기본 정보
- CAS
11051-90-4- 표준 SMILES
COC1CC(OC2CCC3(C)C(CCC4C3C(OC(C)=O)C(OC(=O)C=Cc3ccccc3)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1- InChIKey
ZKWQLHAAXWFVPF-UHFFFAOYSA-N- 분자식
- C53H78O17
- 평균 분자량
- 987.2 g/mol
- 단동위원소 질량
- 986.52390102
이름 및 식별자
- 우선 이름
- Condurangoglykosid A
- IUPAC
- [17-acetyl-11-acetyloxy-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
- 영어명
- [(3S,10S,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-4-methoxy-6-methyl-oxan-2-yl]oxy-4-methoxy-6-methyl-oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
- 분자식
- C53H78O17
- 분자량
- 987.18
이름 및 동의어
11051-90-4Condurangoglykosid Aorb2277489orb3140428LAA05190(3|_,11|_,12|_,14|_)-11-(Acetyloxy)-3-[(O-6-deoxy-3-O-methyl-|_-D-allopyranosyl-(1 inverted exclamation marku4)-O-2,6-dideoxy-3-O-methyl-|_-D-arabino-hexopyranosyl-(1 inverted exclamation marku4)-2,6-dideoxy-3-O-methyl-|_-D-ribo-hexopyranosyl)oxy]-14-hydroxy-12-[(1-oxo-3-phenyl-2-propen-1-yl)oxy]pregnan-20-oneCondurango glycoside ACondurango glycoside A-RMCondurango glycoside A (Standard)Pregnan-20-one, 11-(acetyloxy)-3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-14-hydroxy-12-[(1-oxo-3-phenyl-2-propen-1-yl)oxy]-, (3β,11α,12β,14β)-[(3S,10S,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-4-methoxy-6-methyl-oxan-2-yl]oxy-4-methoxy-6-methyl-oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 213 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 70
- 형식 전하
- 0
- 복잡도
- 1,840
물리화학적 성질
- 끓는 점
- 954 · 954.0±65.0 °C(Predicted)
- 밀도
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 12.89 · 12.89±0.70(Predicted)
- 물리적 상태
- solid
- 색상
- Light yellow to brown
- InChIKey
- GOZVDINDAQXGRY-YSXMNZGQSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
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