N,N-Didemethyl-1-deoxypyrromycin
기본 정보
- CAS
67508-85-4- 표준 SMILES
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC- InChIKey
MCWLCHNOMBKWNJ-JXJKFGGBSA-N- 분자식
- C28H31NO10
- 평균 분자량
- 541.5 g/mol
- 단동위원소 질량
- 541.19479619
이름 및 식별자
- 우선 이름
- N,N-Didemethyl-1-deoxypyrromycin
- IUPAC
- methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
- 영어명
- (1R)-1,2,3,4,6,11-Hexahydro-4α-[[3-(methylamino)-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl]oxy]-6,11-dioxo-2-ethyl-2α,5,7-trihydroxy-1β-naphthacenecarboxylic acid methyl ester
- 분자식
- C28H31NO10
- 분자량
- 541.55
이름 및 동의어
N,N-Didemethyl-1-deoxypyrromycin67508-85-4Antibiotic MA 144KHN-Demethyl-1-deoxypyrromycinBRN 14162161-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-4-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-6,11-dioxo-2-ethyl-2,5,7-trihydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-CHEMBL4743488DTXSID10986886methyl (1R,2R,4S)-4-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateMethyl 4-[(3-amino-2,3,6-trideoxyhexopyranosyl)oxy]-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate1-Naphthacenecarboxylic acid, 4-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-, methyl ester, (1R,2R,4S)-(1R)-1,2,3,4,6,11-Hexahydro-4α-[[3-(methylamino)-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl]oxy]-6,11-dioxo-2-ethyl-2α,5,7-trihydroxy-1β-naphthacenecarboxylic acid methyl ester
데이터베이스 식별자
- CAS
67508-85-4- PubChem CID
- 150178
- DTXSID
DTXSID10986886- ChEMBL
CHEMBL4743488- Nikkaji
- J567.944C
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 186 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 976
물리화학적 성질
- 끓는 점
- 717.4 · 717.4±60.0 °C(Predicted)
- 밀도
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.41 · 6.41±0.70(Predicted)
관련 반응
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