(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
기본 정보
- 표준 SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[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]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H]7O[C@H]7O[C@@H](CO)[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]1[C@H]2C- InChIKey
HMQLHCKDYUUVRG-DOYYFJRQSA-N- 분자식
- C51H84O23
- 평균 분자량
- 1,065.2 g/mol
- 단동위원소 질량
- 1,064.54033895
이름 및 식별자
- 우선 이름
- (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 355 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 74
- 형식 전하
- 0
- 복잡도
- 1,890
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