기본 정보
- CAS
55051-80-4- 표준 SMILES
CC[C@H]1C[C@@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)O[C@@H]1[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O- InChIKey
RXCDHVAYLRJHOW-JXAGNTGFSA-N- 분자식
- C35H56O8
- 평균 분자량
- 604.8 g/mol
- 단동위원소 질량
- 604.39751874
개요
Lasalocid E is a diterpene glycoside.
이름 및 식별자
- 우선 이름
- Lasalocid E
- IUPAC
- 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-3,5-diethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]oxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
- 영어명
- 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-3,5-Diethyl-5-[(2R,5R)-tetrahydro-5-ethyl-5-hydroxy-6α-methyl-2H-pyran-2-yl]tetrahydrofuran-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
- 분자식
- C35H56O8
- 분자량
- 604.82
이름 및 동의어
Lasalocid E6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-3,5-diethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]oxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid6-((3R,4S,5S,7R)-7-((2S,3S,5S)-3,5-Diethyl-5-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl)oxolan-2-yl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoate6-((3R,4S,5S,7R)-7-((2S,3S,5S)-3,5-diethyl-5-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl)oxolan-2-yl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoic acid6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-3,5-Diethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]oxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoateRefChem:15239555051-80-4SCHEMBL29884724CHEBI:2240156-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-3,5-Diethyl-5-[(2R,5R)-tetrahydro-5-ethyl-5-hydroxy-6α-methyl-2H-pyran-2-yl]tetrahydrofuran-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acidBenzoic acid, 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-3,5-diethyl-5-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]tetrahydro-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-
물성
구조 계산 물성
- XLogP
- 6.8
- 극성 표면적
- 134 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 926
물리화학적 성질
- 끓는 점
- 744.017 · 744.017±60.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.109 · 1.109±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 3.152 · 3.152±0.39(predicted)
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