기본 정보
- CAS
50656-65-0- 표준 SMILES
CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]12- InChIKey
QKHCQFQIJKXMOE-UGFIEOPBSA-N- 분자식
- C22H34O4
- 평균 분자량
- 362.5 g/mol
- 단동위원소 질량
- 362.24570956
개요
Rotundifuran is a labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has a role as an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a member of furans, a tertiary alcohol, a labdane diterpenoid, a carbobicyclic compound and an acetate ester.
이름 및 식별자
- 우선 이름
- Rotundifuran
- IUPAC
- [(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
- 영어명
- 1-[2-(3-Furyl)ethyl]decahydro-2α,5,5,8aβ-tetramethylnaphthalene-1α,4β-diol 4-acetate
- 분자식
- C22H34O4
- 분자량
- 362.50296
이름 및 동의어
Rotundifuran50656-65-0T2UY9AYG4OCHEBI:91265DTXSID00198698[(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate((1R,3R,4R,4aS,8aS)-4-(2-(furan-3-yl)ethyl)-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) acetateRefChem:48213DTXCID60121189UNII-T2UY9AYG4O(1R,3R,4R,4aS,8aS)-4-(2-(furan-3-yl)ethyl)-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate
이름 더 보기
Rotundifuran reference substance1-[2-(3-Furyl)ethyl]decahydro-2α,5,5,8aβ-tetramethylnaphthalene-1α,4β-diol 4-acetate1,4-Naphthalenediol, 1-[2-(3-furanyl)ethyl]decahydro-2,5,5,8a-tetramethyl-, 4-acetate, (1R,2R,4R,4aS,8aS)-
orb1304200CHEMBL2391697AKOS040753820EBC-617721DA-77541HY-116894CS-0066771G17113
물성
구조 계산 물성
- XLogP
- 5
- 극성 표면적
- 59.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 530
물리화학적 성질
- 끓는 점
- 432.9 · 432.9±35.0 °C(Predicted)
- 밀도
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 산도 계수 (pKa)
- 14.66 · 14.66±0.70(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
화학 및 산업
공급사28 곳
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