기본 정보
- 표준 SMILES
CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1- InChIKey
DBJLNNAUDGIUAE-UHFFFAOYSA-N- 분자식
- C36H56O12
- 평균 분자량
- 680.8 g/mol
- 단동위원소 질량
- 680.37717723
개요
CID 12443316 has been reported in Polygala tenuifolia, Polygala japonica, and other organisms with data available.
이름 및 식별자
- 우선 이름
- 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-4,8a-dicarboxylic acid
- IUPAC
- 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-4,8a-dicarboxylic acid
이름 및 동의어
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-4,8a-dicarboxylic acidMFCD32004655Tenuifolin [M+H]+orb1303773orb3140740SCHEMBL28672711s9087EBC-616668AS-76352T37692-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid
이름 더 보기
Olean-12-ene-23,28-dioic acid, 3-(|A-D-glucopyranosyloxy)-2,27-dihydroxy-, (2|A,3|A,4|A)-Olean-12-ene-23,28-dioic acid, 3-(ss-D-glucopyranosyloxy)-2,27-dihydroxy-, (2ss,3ss,4a)-
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 214 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,330
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