기본 정보
- CAS
87797-84-0- 표준 SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@]1(O)[C@H](O)C[C@]2(C)O- InChIKey
RRKJSAASNMDKLI-NZHINYMZSA-N- 분자식
- C17H26O12
- 평균 분자량
- 422.4 g/mol
- 단동위원소 질량
- 422.14242626
개요
methyl (1S,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate has been reported in Phlomis rigida, Lamium amplexicaule, and Stachytarpheta mutabilis with data available.
이름 및 식별자
- 우선 이름
- 6beta-Hydroxyipolamiide
- IUPAC
- methyl (1S,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
- 현지명
- 6베타-하이드록시이폴라미드
- 영어명
- 6beta-Hydroxyipolamiide
- 분자식
- C17H26O12
- 분자량
- 422.38
이름 및 동의어
6beta-Hydroxyipolamiide87797-84-06|A-Hydroxyipolamiidemethyl (1S,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate6-Hydroxyipolamiide6|?-HydroxyipolamiideW1732MEGxp0_001330orb1683357ACon1_001407HY-N2703TN3204
이름 더 보기
6베타-하이드록시이폴라미드6β-HydroxyipolamiideCyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,7-trihydroxy-7-methyl-, methyl ester, (1S,4aR,5R,7S,7aR)-
AKOS032962241FS-9125NCGC00180538-01CS-0023168H64001BRD-K69634923-001-01-1Cyclopenta[c]pyran-4-carboxylic acid, 1-(-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,7-trihydroxy-7-methyl-, methyl ester, [1S-(1,4a,5,7,7a)]-
데이터베이스 식별자
- CAS
87797-84-0
물성
구조 계산 물성
- XLogP
- -3.1
- 극성 표면적
- 196 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 669
물리화학적 성질
- 녹는점
- 193 · 193-195 °C
- 끓는 점
- 669.3 · 669.3±55.0 °C(Predicted)
- 밀도
- 1.66 · 1.66±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.41 · 11.41±0.70(Predicted)
화학 및 산업
공급사20 곳
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