8a-[4-[4,5-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
기본 정보
- 표준 SMILES
CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(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(O)C(O)C3O)C(O)C2O)C(OC2CC(O)C(O)(CO)O2)C1O- InChIKey
DQESGWPATNHMDM-UHFFFAOYSA-N- 분자식
- C58H92O28
- 평균 분자량
- 1,237.3 g/mol
- 단동위원소 질량
- 1,236.5775123
이름 및 식별자
- 우선 이름
- 8a-[4-[4,5-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
- IUPAC
- 8a-[4-[4,5-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
물성
구조 계산 물성
- XLogP
- -2.5
- 극성 표면적
- 450 Ų
- 수소 결합 공여자 수
- 16
- 수소 결합 수용자 수
- 28
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 86
- 형식 전하
- 0
- 복잡도
- 2,470
관련 반응
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