기본 정보
- CAS
35943-38-5- 표준 SMILES
Cc1cc2c(c(C)c1CCOC1OC(CO)C(O)C(O)C1O)C(=O)C(C)(C)C2O- InChIKey
TUGWHBZURNWRDG-UHFFFAOYSA-N- 분자식
- C21H30O8
- 평균 분자량
- 410.5 g/mol
- 단동위원소 질량
- 410.19406791
개요
(3S)-3-hydroxy-2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one has been reported in Pteridium with data available.
이름 및 식별자
- 우선 이름
- (3S)-3-hydroxy-2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
- IUPAC
- 3-hydroxy-2,2,5,7-tetramethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
- 영어명
- (S)-6-[2-(β-D-Glucopyranosyloxy)ethyl]-2,3-dihydro-3-hydroxy-2,2,5,7-tetramethyl-1H-inden-1-one
- 분자식
- C21H30O8
- 분자량
- 410.46
이름 및 동의어
(3S)-Pteroside D(3S)-3-hydroxy-2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-oneSCHEMBL30011283KBA94338AKOS0329482153-Hydroxy-2,2,5,7-tetramethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-oneB0005-190280Pteroside DFern glycoside D(S)-6-(2-(beta-D-Glucopyranosyl)oxy)-2,3-dihydro-3-hydroxy-2,2,5,7-tetramethyl-1H-inden-1-one(S)-6-[2-(β-D-Glucopyranosyloxy)ethyl]-2,3-dihydro-3-hydroxy-2,2,5,7-tetramethyl-1H-inden-1-one1H-Inden-1-one, 6-[2-(β-D-glucopyranosyloxy)ethyl]-2,3-dihydro-3-hydroxy-2,2,5,7-tetramethyl-, (3S)-
데이터베이스 식별자
- CAS
35943-38-5- PubChem CID
- 12314746
물성
구조 계산 물성
- XLogP
- 0.2
- 극성 표면적
- 137 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 595
물리화학적 성질
- 끓는 점
- 655 · 655.0±55.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.93 · 12.93±0.70(Predicted)
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
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