methyl (1S,3R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
기본 정보
- 표준 SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@H]3C[C@@H]4C(C(=O)OC)=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@H](C)O3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](OC)C[C@H]12- InChIKey
YPYLGRHDOPMGHC-QLUPERJSSA-N- 분자식
- C35H52O21
- 평균 분자량
- 808.8 g/mol
- 단동위원소 질량
- 808.30010868
이름 및 식별자
- 우선 이름
- methyl (1S,3R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
- IUPAC
- methyl (1S,3R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
이름 및 동의어
CHEMBL4176712BDBM50279543
데이터베이스 식별자
- ChEMBL
CHEMBL4176712
물성
구조 계산 물성
- XLogP
- -2.6
- 극성 표면적
- 287 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,430
관련 반응
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