[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
기본 정보
- 표준 SMILES
CC(=O)O[C@@H]1[C@H](O)[C@]2(C)[C@H](OC(=O)C(C)C)OC[C@]3([C@H]4C(=O)[C@H](OC(C)=O)[C@]5(C)[C@@H](c6ccoc6)C[C@@H]6O[C@@]65[C@]4(C)[C@@H](O)C[C@@H]23)[C@H]1O- InChIKey
NFQBXMOVVDDJCV-YOGJINRTSA-N- 분자식
- C34H44O13
- 평균 분자량
- 660.7 g/mol
- 단동위원소 질량
- 660.27819147
개요
[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate has been reported in Melia azedarach with data available.
이름 및 식별자
- 우선 이름
- [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
- IUPAC
- [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 192 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,380
관련 반응
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