기본 정보
- 표준 SMILES
C[C@H](CC[C@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
VXIJPMIKEVZGCO-YUDKOCPJSA-N- 분자식
- C56H92O29
- 평균 분자량
- 1,229.3 g/mol
- 단동위원소 질량
- 1,228.57242692
개요
VXIJPMIKEVZGCO-YUDKOCPJSA-N has been reported in Tribulus terrestris with data available.
이름 및 식별자
- 우선 이름
- (1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
- IUPAC
- (1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
물성
구조 계산 물성
- XLogP
- -4.6
- 극성 표면적
- 463 Ų
- 수소 결합 공여자 수
- 17
- 수소 결합 수용자 수
- 29
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 85
- 형식 전하
- 0
- 복잡도
- 2,230
관련 반응
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