(2R,3R,4R,5S,6R)-6-[[(3S,4S,4aS,6aR,6bR,8aR,9S,11S,12aS,14aS,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
기본 정보
- 표준 SMILES
C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@]6(C)[C@H]5CC=C5[C@@H]7C[C@](C)(C(=O)O)C[C@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@H]8O)[C@]7(C)CC[C@@]56C)[C@@]4(C)CO)O[C@@H](C(=O)O)[C@H](O)[C@H]3O)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O- InChIKey
WDTDNDCKPMAESS-UFDAZMDBSA-N- 분자식
- C53H84O24
- 평균 분자량
- 1,105.2 g/mol
- 단동위원소 질량
- 1,104.53525357
이름 및 식별자
- 우선 이름
- (2R,3R,4R,5S,6R)-6-[[(3S,4S,4aS,6aR,6bR,8aR,9S,11S,12aS,14aS,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
- IUPAC
- (2R,3R,4R,5S,6R)-6-[[(3S,4S,4aS,6aR,6bR,8aR,9S,11S,12aS,14aS,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- -0.6
- 극성 표면적
- 391 Ų
- 수소 결합 공여자 수
- 14
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 77
- 형식 전하
- 0
- 복잡도
- 2,190
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…