Ruboxyl
기본 정보
- CAS
80214-88-6- 표준 SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl- InChIKey
GYPCWHHQAVLMKO-XXKQIVDLSA-N- 분자식
- C36H47ClN4O10
- 평균 분자량
- 731.2 g/mol
- 단동위원소 질량
- 730.2980714
개요
paramagnetic nitroxyl analog of rubomycin
이름 및 식별자
- 우선 이름
- Ruboxyl
- IUPAC
- (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-N-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)amino]-C-methylcarbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
- 영어명
- Ruboxyl
- 분자량
- 730.23
이름 및 동의어
RuboxylEmoksilRefChem:18021783138-78-7Emoxyl hydrochlorideRuboxyl hydrochloride80214-88-6Ruboxyl-1 hydrochloride(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-N-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)amino]-C-methylcarbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochlorideSCHEMBL301684901-Piperidinyloxy, 4-((1-(4-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)ethylidene)hydrazono)-2,2,6,6-tetramethyl-, monohydrochloride, (2S-(2-alpha,4-alpha))-(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-N-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)amino]-C-methylcarbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
이름 더 보기
1-Piperidinyloxy, 4-[[1-[(2S,4S)-4-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl]ethylidene]hydrazono]-2,2,6,6-tetramethyl-, monohydrochloride
물성
구조 계산 물성
- 극성 표면적
- 217 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 51
- 형식 전하
- 0
- 복잡도
- 1,370
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