기본 정보
- CAS
89130-86-9- 표준 SMILES
C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
VOQSZICWRNPAMF-IUGYEWCASA-N- 분자식
- C39H56O5
- 평균 분자량
- 604.9 g/mol
- 단동위원소 질량
- 604.41277488
개요
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has been reported in Betula platyphylla, Betula fruticosa, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Betulin-3-Caffeate
- IUPAC
- [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- 현지명
- 베툴린카페인
- 영어명
- Betulin caffeate
- 분자식
- C39H56O5
- 분자량
- 604.86
이름 및 동의어
Betulin-3-Caffeate[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysen-9-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateRefChem:119566Betulin caffeate89130-86-93-O-Caffeoyl-betulinCHEMBL502663Betulin 3-caffeate[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatebetulin-3beta-caffeateBetulin-3|?-caffeate
이름 더 보기
베툴린카페인betulin-3β-caffeate3β-O-caffeoyl-betulin3-O-Caffeoyl-betulin, triterpene betulin derivative
물성
구조 계산 물성
- XLogP
- 10.2
- 극성 표면적
- 87 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,160
물리화학적 성질
- 끓는 점
- 686.1 · 686.1±45.0 °C(Predicted)
- 밀도
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 9.32 · 9.32±0.10(Predicted)
- 색상
- 연노랑
화학 및 산업
응용 분야
용도3-O-Caffeoyl-betulin is an antibacterial triterpene compound.
공급사30 곳
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
ALB Technology Limited702-983-3769 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
EMMX Biotechnology LLC
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