기본 정보
- CAS
96681-56-0- 표준 SMILES
COc1cc(/C=C/C(=O)OC2CC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3C2C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
QTZXVESWHBGRDB-PTCKPMAJSA-N- 분자식
- C32H42O18
- 평균 분자량
- 714.7 g/mol
- 단동위원소 질량
- 714.23711449
이름 및 식별자
- 우선 이름
- 6-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
- IUPAC
- 6-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
- 영어명
- (1S)-1α-(β-D-Glucopyranosyloxy)-6α-[[(E)-3-[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]-1-oxo-2-propenyl]oxy]-1,4aα,5,6,7,7aα-hexahydro-7α-methylcyclopenta[c]pyran-4-carboxylic acid
- 분자식
- C32H42O18
- 분자량
- 714.67
이름 및 동의어
Periclymenosidic acid96681-56-0(-)-Periclymenosidic acid(1S)-1α-(β-D-Glucopyranosyloxy)-6α-[[(E)-3-[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]-1-oxo-2-propenyl]oxy]-1,4aα,5,6,7,7aα-hexahydro-7α-methylcyclopenta[c]pyran-4-carboxylic acidCyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-6-[[(2E)-3-[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]-1-oxo-2-propen-1-yl]oxy]-1,4a,5,6,7,7a-hexahydro-7-methyl-, (1S,4aS,6S,7R,7aS)-6-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
데이터베이스 식별자
- CAS
96681-56-0- PubChem CID
- 6442203
물성
구조 계산 물성
- XLogP
- -1.2
- 극성 표면적
- 281 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 50
- 형식 전하
- 0
- 복잡도
- 1,230
물리화학적 성질
- 끓는 점
- 958.8 · 958.8±65.0 °C(Predicted)
- 밀도
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.43 · 4.43±0.70(Predicted)
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