Daunorubicin 13-tert-butoxycarbonylhydrazone
기본 정보
- CAS
81361-01-5- 표준 SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(C)=N\NC(=O)OC(C)(C)C)CC3OC1CC(N)C(O)C(C)O1- InChIKey
QGJBJELLCRBYNJ-HBHSWBPBSA-N- 분자식
- C32H39N3O11
- 평균 분자량
- 641.7 g/mol
- 단동위원소 질량
- 641.25845907
이름 및 식별자
- 우선 이름
- Daunorubicin 13-tert-butoxycarbonylhydrazone
- IUPAC
- tert-butyl N-[(Z)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]carbamate
- 영어명
- tert-butyl N-[1-[4-(4-amino-5-hydroxy-6-methyl-oxan-2-yl)oxy-2,5,12-tr ihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidenea mino]carbamate
- 분자식
- C32H39N3O11
- 분자량
- 641.67
이름 및 동의어
RTBCH81361-01-5Rubomycin 13-tert-butoxycarbonylhydrazoneDaunorubicin 13-tert-butoxycarbonylhydrazoneHydrazinecarboxylic acid, (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)-, 1,1-dimethylethyl ester, (2S-cis)-RefChem:131004tert-butyl N-[(Z)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]carbamatetert-butyl N-[1-[4-(4-amino-5-hydroxy-6-methyl-oxan-2-yl)oxy-2,5,12-tr ihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidenea mino]carbamateHydrazinecarboxylic acid, [1-[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]-, 1,1-dimethylethyl ester, (2S-cis)- (9CI)
데이터베이스 식별자
- CAS
81361-01-5- PubChem CID
- 9576000
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 219 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 1,210
물리화학적 성질
- 밀도
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 7.4 · 7.40±0.60(Predicted)
관련 반응
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