(2S,3R,4S,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[[(3R,5R,6S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
기본 정보
- 표준 SMILES
CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@@]3(C)[C@@H]2[C@@H](O)C[C@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)C[C@]23C)O1- InChIKey
MGROSLQKCJXSBT-REIGFCNXSA-N- 분자식
- C47H80O19
- 평균 분자량
- 949.1 g/mol
- 단동위원소 질량
- 948.52938034
개요
MGROSLQKCJXSBT-REIGFCNXSA-N has been reported in Panax japonicus and Panax vietnamensis with data available.
이름 및 식별자
- 우선 이름
- (2S,3R,4S,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[[(3R,5R,6S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[[(3R,5R,6S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
물성
구조 계산 물성
- XLogP
- -0.7
- 극성 표면적
- 307 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 66
- 형식 전하
- 0
- 복잡도
- 1,710
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