기본 정보
- CAS
144371-88-0- 표준 SMILES
CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O- InChIKey
KAPLTEIQCKDUAT-CIYFJVGVNA-N- 분자식
- C51H82N8O21S
- 평균 분자량
- 1,175.3 g/mol
- 단동위원소 질량
- 1,174.53152283
개요
a water- soluble Echinocandin compound; structure in first source
이름 및 식별자
- 우선 이름
- FR-901379
- IUPAC
- [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
- 영어명
- FR901379
- 분자식
- C51H82N8O21S
- 분자량
- 1175.31
이름 및 동의어
144371-88-0FR901379FR 901379FD6BQE8LPVFR-901379RefChem:9218361-[(4R,5R)-4,5-Dihydroxy-N2-(1-oxohexadecyl)-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]-pneumocandin A0Pneumocandin A0, 1-[(4R,5R)-4,5-dihydroxy-N2-(1-oxohexadecyl)-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]-[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate1609399-30-5C51H82N8O21SKAPLTEIQCKDUAT-UYCSHIFKSA-N
이름 더 보기
FR 901379 (>90%)Micafen Sodium ImpuritiesMicafungin Sodium Impurity 11H-Dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine, cyclic peptide deriv.5-((1S,2S)-2-((2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-((R)-3-Amino-1-hydroxy-3-oxopropyl)-2,11,12,15-tetrahydroxy-6-((R)-1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxo-9-palmitamidotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl)-1,2-dihydroxyethyl)-2-hydroxyphenyl hydrogen sulfate
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 483 Ų
- 수소 결합 공여자 수
- 16
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 24
- 무거운 원자 수
- 81
- 형식 전하
- 0
- 복잡도
- 2,230
물리화학적 성질
- 녹는점
- 222 °C · >222°C (dec.)
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- -4.46 · -4.46±0.18(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- InChIKey
- KAPLTEIQCKDUAT-CIYFJVGVNA-N
화학 및 산업
응용 분야
용도FR 901379 is an impurity of Micafungin (M342350), a lipopeptide compound that acts as an antifungal agent with activity against Aspergillus and Candida species.
공급사71 곳
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