methyl 2-[(1S,5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),9-dien-16-yl]acetate
기본 정보
- CAS
26906-60-5- 표준 SMILES
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)CC3=C(CC[C@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O- InChIKey
NYVMDXPRKJHQJG-VJNJTTOKSA-N- 분자식
- C29H34O9
- 평균 분자량
- 526.6 g/mol
개요
2alpha-Hydroxyangustidienolide has been reported in Cedrela angustifolia and Cedrela odorata with data available.
이름 및 식별자
- 우선 이름
- methyl 2-[(1S,5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),9-dien-16-yl]acetate
- IUPAC
- methyl 2-[(1S,5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),9-dien-16-yl]acetate
- 영어명
- (4R)-10α-(Acetyloxy)-4β-(3-furanyl)-4,4a,5,6,7,8,9,10,11,12-decahydro-11α-hydroxy-4aβ,7,9,9-tetramethyl-2,13-dioxo-7β,11β-methano-2H-cycloocta[f][2]benzopyran-8β-acetic acid methyl ester
- 분자식
- C29H34O9
- 분자량
- 526.58
이름 및 동의어
2α-Hydroxyangustidienolide(4R)-10α-(Acetyloxy)-4β-(3-furanyl)-4,4a,5,6,7,8,9,10,11,12-decahydro-11α-hydroxy-4aβ,7,9,9-tetramethyl-2,13-dioxo-7β,11β-methano-2H-cycloocta[f][2]benzopyran-8β-acetic acid methyl ester7,11-Methano-2H-cycloocta[f][2]benzopyran-8-acetic acid, 10-(acetyloxy)-4-(3-furanyl)-4,4a,5,6,7,8,9,10,11,12-decahydro-11-hydroxy-4a,7,9,9-tetramethyl-2,13-dioxo-, methyl ester, (4R,4aR,7S,8S,10S,11R)- (9CI)
데이터베이스 식별자
- CAS
26906-60-5- Nikkaji
- J126.747G
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 129 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 1,160
물리화학적 성질
- 끓는 점
- 665.937 · 665.937±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.327 · 1.327±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 11.712 · 11.712±0.70(predicted)
관련 반응
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