아부라마이신A,NSC131187
[6-[6-[6-[[6-[5-acetyloxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-1,9-dihydroxy-7-methyl-8-oxo-3,4,4a,7-tetrahydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
기본 정보
- CAS
6992-70-7- 표준 SMILES
COC(C(=O)C(O)C(C)O)C1CC2C=C3C=C(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(C)=O)C(C)O4)C(C)C(=O)C3=C(O)C2=C(O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(=O)C(C)C)C(C)O3)C(O)C(C)O2)C(O)C(C)O1- InChIKey
RQQLRUCQWPARKY-UHFFFAOYSA-N- 분자식
- C59H88O26
- 평균 분자량
- 1,213.3 g/mol
- 단동위원소 질량
- 1,212.55638291
이름 및 식별자
- 우선 이름
- [6-[6-[6-[[6-[5-acetyloxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-1,9-dihydroxy-7-methyl-8-oxo-3,4,4a,7-tetrahydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
- IUPAC
- [6-[6-[6-[[6-[5-acetyloxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-1,9-dihydroxy-7-methyl-8-oxo-3,4,4a,7-tetrahydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
- 현지명
- 아부라마이신A,NSC131187
- 영어명
- AburaMycin A, NSC 131187
- 분자식
- C59H86O26
- 분자량
- 1211.31
이름 및 동의어
CHEMBL1988721NSC-131187아부라마이신A,NSC131187AburaMycin AChroMoMycin A2AburaMycin A, NSC 131187D-threo-2-Pentulose, 1-C-[(2S,3S)-7-[[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-α-D-lyxo-hexopyranosyl)-β-D-lyxo-hexopyranosyl]oxy]-3-[[O-2,6-dideoxy-3-C-methyl-4-O-(2-methyl-1-oxopropyl)-α-L-arabino-hexopyranosyl(1→3)-O-2,6-dideoxy-β-D-arabino-hexopyranosyl-(1→3)-2,6-dideoxy-β-D-arabino-he...
데이터베이스 식별자
- CAS
6992-70-7- PubChem CID
- 421163
- ChEMBL
CHEMBL1988721
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 359 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 26
- 회전 가능 결합 수
- 21
- 무거운 원자 수
- 85
- 형식 전하
- 0
- 복잡도
- 2,530
물리화학적 성질
- 끓는 점
- 1154 · 1154.0±65.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMF: soluble; DMSO: soluble; Ethanol: soluble; Methanol: soluble
- 물리적 상태
- 분말
- 산도 계수 (pKa)
- 4.54 · 4.54±0.60(Predicted)
화학 및 산업
응용 분야
용도Chromomycin A2 is a minor, more hydrophobic analogue of the chromomycin complex of the aureolic acid class. Chromomycin A2 was originally isolated from S. aburaviensis and named aburamycin. Chromomycin A2 exhibits a broad biological profile as an antibacterial, antifungal and antitumor agent. Chromomycin A2 has not been extensively studied.
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