기본 정보
- CAS
131747-25-6- 표준 SMILES
C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC3OC4C(OC(CO)C(O)C4O)OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC2C3OC(=O)C(C)CC)OC(C)C(O)C4O)C(O)C1O- InChIKey
DGRGOOVTCYVEDQ-KIBLKLHPSA-N- 분자식
- C50H84O21
- 평균 분자량
- 1,021.2 g/mol
- 단동위원소 질량
- 1,020.55050968
개요
See also: Scammonin VII (annotation moved to).
이름 및 식별자
- 우선 이름
- Scammonin VII
- IUPAC
- [30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate
- 현지명
- 스캠모닌VII
- 영어명
- scammonin VII
- 분자식
- C50H84O21
- 분자량
- 1021.19
이름 및 동의어
Scammonin VII145108-33-4[30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoateScammoninHexadecanoic acid, 11-((O-(E)-6-deoxy-4-O-(2-methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl)oxy)-, intramol. 1,3'''-ester, (S)-SCHEMBL29352434Q7429874스캠모닌VIIHexadecanoic acid, 11-[[O-(E)-6-deoxy-4-O-(2-methyl-1-oxo-2-butenyl)-β-D-glucopyranosyl-(1→4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl]oxy]-, intramol. 1,3'''-ester, (S)- (9CI)
데이터베이스 식별자
- CAS
131747-25-6、145108-33-4- PubChem CID
- 6444009
- DTXSID
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 294 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 71
- 형식 전하
- 0
- 복잡도
- 1,670
물리화학적 성질
- 끓는 점
- 1055.965 · 1055.965±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.297 · 1.297±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 12.639 · 12.639±0.70(predicted)
화학 및 산업
공급사1 곳
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
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