8a-[3-[5-[5-[3,4-dihydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-14-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
기본 정보
- 표준 SMILES
CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CC(=O)C4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(CO)CC3)C(OC2OC(C)C(OC3OCC(OC4OCC(O)(COC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)C(O)C1O- InChIKey
POOABRCSZIFIRN-UHFFFAOYSA-N- 분자식
- C64H100O34
- 평균 분자량
- 1,413.5 g/mol
- 단동위원소 질량
- 1,412.60960028
이름 및 식별자
- 우선 이름
- 8a-[3-[5-[5-[3,4-dihydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-14-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
- IUPAC
- 8a-[3-[5-[5-[3,4-dihydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-14-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
물성
구조 계산 물성
- XLogP
- -6.1
- 극성 표면적
- 546 Ų
- 수소 결합 공여자 수
- 19
- 수소 결합 수용자 수
- 34
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 98
- 형식 전하
- 0
- 복잡도
- 2,890
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