[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17R)-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,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
기본 정보
- 표준 SMILES
CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O- InChIKey
JUWQATWMWQLTDL-KNZHGKMWSA-N- 분자식
- C44H74O16
- 평균 분자량
- 859 g/mol
- 단동위원소 질량
- 858.49768629
개요
JUWQATWMWQLTDL-KNZHGKMWSA-N has been reported in Panax japonicus with data available.
이름 및 식별자
- 우선 이름
- [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17R)-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,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
- IUPAC
- [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17R)-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,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 255 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 60
- 형식 전하
- 0
- 복잡도
- 1,560
관련 반응
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