[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
기본 정보
- 표준 SMILES
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)OC[C@H]1OC(C)=O- InChIKey
KWZSMZJAHIHRRT-JFGKRFOMSA-N- 분자식
- C47H74O17
- 평균 분자량
- 911.1 g/mol
- 단동위원소 질량
- 910.49260091
개요
KWZSMZJAHIHRRT-JFGKRFOMSA-N has been reported in Astragalus mongholicus and Astragalus membranaceus with data available.
이름 및 식별자
- 우선 이름
- [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
- IUPAC
- [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 246 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 64
- 형식 전하
- 0
- 복잡도
- 1,810
관련 반응
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