(1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-[(2R,4R)-1-hydroxy-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one
기본 정보
- 표준 SMILES
CC1=C([C@@H](CO)C[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12- InChIKey
VUAXPLNAPPGWDL-OQIWNUFZSA-N- 분자식
- C50H80O23
- 평균 분자량
- 1,049.2 g/mol
- 단동위원소 질량
- 1,048.50903882
개요
VUAXPLNAPPGWDL-OQIWNUFZSA-N has been reported in Allium chinense with data available.
이름 및 식별자
- 우선 이름
- (1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-[(2R,4R)-1-hydroxy-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one
- IUPAC
- (1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-[(2R,4R)-1-hydroxy-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one
물성
구조 계산 물성
- XLogP
- -3.6
- 극성 표면적
- 363 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 73
- 형식 전하
- 0
- 복잡도
- 1,930
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