기본 정보
- CAS
78776-20-2- 표준 SMILES
COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(OC4CC(O)C(OC5CCC(O)C(C)O5)C(C)O4)C(C)O2)CC1(O)C(C)C)C(=O)c1c(O)cccc1C3=O- InChIKey
XCFREMMTYQYOHO-UHFFFAOYSA-N- 분자식
- C43H57NO15
- 평균 분자량
- 827.9 g/mol
- 단동위원소 질량
- 827.37282011
이름 및 식별자
- 우선 이름
- 13-Methylaclacinomycin M
- IUPAC
- methyl 4-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate
이름 및 동의어
78776-20-213-Methylaclacinomycin M13-Methylaclacinomycin N1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-(1-methylethyl)-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2S-(2-alpha,5-alpha,6-beta))-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-DTXSID4010000091-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-2-(1-methylethyl)-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-(2alpha,5beta,6beta))tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-78822-21-6Methyl (1R-(1alpha,2beta,4beta))-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-2-(1-methylethyl)-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-(2alpha,5beta,6beta))tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-1-naphthacenecarboxylateMethyl 1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-2-(1-methylethyl)-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-(2alpha,5beta,6beta))tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-1-naphthacenecarboxylate (1R-(1alpha,2beta,4beta))-
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 220 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 59
- 형식 전하
- 0
- 복잡도
- 1,510
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