(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2R,5R,7S,10R,11S,14S,15R,16S,17S,20S,22S,24S)-22-hydroxy-6,6,10,14,16,20-hexamethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
기본 정보
- 표준 SMILES
C[C@@H]1CN[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1- InChIKey
FEAQDEHNVUXOSO-RLJPWLGZSA-N- 분자식
- C52H87NO22
- 평균 분자량
- 1,078.2 g/mol
- 단동위원소 질량
- 1,077.57197342
개요
22-Isopimpifolidine has been reported in Solanum pimpinellifolium with data available.
이름 및 식별자
- 우선 이름
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2R,5R,7S,10R,11S,14S,15R,16S,17S,20S,22S,24S)-22-hydroxy-6,6,10,14,16,20-hexamethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2R,5R,7S,10R,11S,14S,15R,16S,17S,20S,22S,24S)-22-hydroxy-6,6,10,14,16,20-hexamethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
데이터베이스 식별자
- Nikkaji
- J2.032.248I
물성
구조 계산 물성
- XLogP
- -0.8
- 극성 표면적
- 358 Ų
- 수소 결합 공여자 수
- 14
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 75
- 형식 전하
- 0
- 복잡도
- 1,960
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