[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
기본 정보
- 표준 SMILES
CC(=O)O[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)OC[C@H]1O- InChIKey
LUWOFQAXJZOSCK-FALDPJCHSA-N- 분자식
- C54H86O22
- 평균 분자량
- 1,087.2 g/mol
- 단동위원소 질량
- 1,086.56107439
이름 및 식별자
- 우선 이름
- [(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- [(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
데이터베이스 식별자
- Nikkaji
- J2.534.561D
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 340 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 76
- 형식 전하
- 0
- 복잡도
- 2,130
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