(4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4S,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
기본 정보
- 표준 SMILES
C[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@H]3CO[C@H](O[C@H]4[C@H](O)[C@@H](O[C@@H]5[C@@H](O[C@H]6CC[C@@]7(C)[C@@H](CC[C@]8(C)[C@@H]7CC=C7[C@H]9CC(C)(C)CC[C@@]9(C(=O)O)CC[C@]78C)[C@]6(C)CO)OC[C@H](O)[C@H]5O)O[C@@H](C)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
ZKVLLAKLFBZMOV-PJOUEFBYSA-N- 분자식
- C64H104O30
- 평균 분자량
- 1,353.5 g/mol
- 단동위원소 질량
- 1,352.66124193
이름 및 식별자
- 우선 이름
- (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4S,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4S,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
물성
구조 계산 물성
- XLogP
- -2.7
- 극성 표면적
- 472 Ų
- 수소 결합 공여자 수
- 17
- 수소 결합 수용자 수
- 30
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 94
- 형식 전하
- 0
- 복잡도
- 2,640
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