(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2-hydroxy-10-[(2R,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
기본 정보
- 표준 SMILES
CC1(C)[C@@H](O[C@H]2OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC[C@]45OC[C@@]6(CC[C@](C)(C=O)C[C@H]64)[C@H](O)C[C@@]5(C)[C@]3(C)CC[C@@H]12- InChIKey
JPEQATLMKATGAQ-IHDZDYQGSA-N- 분자식
- C58H94O27
- 평균 분자량
- 1,223.3 g/mol
- 단동위원소 질량
- 1,222.59824775
개요
JPEQATLMKATGAQ-IHDZDYQGSA-N has been reported in Cyclamen purpurascens, Cyclamen persicum, and other organisms with data available.
이름 및 식별자
- 우선 이름
- (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2-hydroxy-10-[(2R,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
- IUPAC
- (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2-hydroxy-10-[(2R,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
물성
구조 계산 물성
- XLogP
- -2.7
- 극성 표면적
- 422 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 27
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 85
- 형식 전하
- 0
- 복잡도
- 2,340
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