(2S,3S,4R,5R,6S)-2-[[(3S,5R,8R,9R,10R,12R,13R,14S,17R)-3,12-dihydroxy-4,4,8,10-tetramethyl-17-[(2S,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
기본 정보
- 표준 SMILES
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@](C)([C@@H]2CC[C@]3(CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1- InChIKey
IFSYASKMVRUNPP-HMTHPTKDSA-N- 분자식
- C42H72O15
- 평균 분자량
- 817 g/mol
- 단동위원소 질량
- 816.4871216
개요
IFSYASKMVRUNPP-HMTHPTKDSA-N has been reported in Corchorus olitorius with data available.
이름 및 식별자
- 우선 이름
- (2S,3S,4R,5R,6S)-2-[[(3S,5R,8R,9R,10R,12R,13R,14S,17R)-3,12-dihydroxy-4,4,8,10-tetramethyl-17-[(2S,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3S,4R,5R,6S)-2-[[(3S,5R,8R,9R,10R,12R,13R,14S,17R)-3,12-dihydroxy-4,4,8,10-tetramethyl-17-[(2S,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 248 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,430
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