benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
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기본 정보
- CAS
1216950-86-5- 표준 SMILES
O=C(NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CNC(=O)OCc5ccccc5)[C@@H](O)[C@H](O)[C@H]4NC(=O)OCc4ccccc4)[C@H]3O)[C@@H](O)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O)OCc1ccccc1- InChIKey
MYNBJDDXTICSHS-KHBDIBLUSA-N- 분자식
- C71H82N6O25
- 평균 분자량
- 1,419.4 g/mol
- 단동위원소 질량
- 1,418.53296212
이름 및 식별자
- 우선 이름
- benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
- IUPAC
- benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
- 영어명
- Hexacarboxybenzyl Neomycin C
- 분자식
- C71H82N6O25
- 분자량
- 1419.45
이름 및 동의어
SCHEMBL13456666Hexacarboxybenzyl Neomycin CD-Streptamine, O-2,6-dideoxy-2,6-bis[[(phenylmethoxy)carbonyl]amino]-α-D-glucopyranosyl-(1→3)-O-β-D-ribofuranosyl-(1→5)-O-[2,6-dideoxy-2,6-bis[[(phenylmethoxy)carbonyl]amino]-α-D-glucopyranosyl-(1→4)]-2-deoxy-N1,N3-bis[(phenylmethoxy)carbonyl]-
데이터베이스 식별자
- CAS
1216950-86-5- PubChem CID
- 89090796
물성
구조 계산 물성보충 중
- XLogP
- 3.9
- 극성 표면적
- 427 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 25
- 회전 가능 결합 수
- 33
- 무거운 원자 수
- 102
- 형식 전하
- 0
- 복잡도
- 2,550
물리화학적 성질
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 용해도
- 에 용해됨아세톤, 메탄올, 메탄올 + 디클로로메탄
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 10.33 · 10.33±0.70(Predicted)
- 색상
- 회백색
화학 및 산업
응용 분야
용도Hexa-carboxybenzyl Neomycin C is an intermediate in synthesizing Neomycin C Hexaacetate (N389980), which is an aminoglycoside antibiotic found in many topical medications. Neomycin has been used as a preventive measure for hepatic encephalopathy and hypercholesterolemia.
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