에레모마이신
Vancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-19-dechloro-, (4''R)-
기본 정보
- CAS
110865-90-2- 표준 SMILES
CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O- InChIKey
UECIPBUIMXSXEI-NZDSIAOJSA-N- 분자식
- C73H89ClN10O26
- 평균 분자량
- 1,558 g/mol
- 단동위원소 질량
- 1,556.5638007
이름 및 식별자
- 우선 이름
- Vancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-19-dechloro-, (4''R)-
- IUPAC
- (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid
- 현지명
- 에레모마이신
- 영어명
- eremomycin
- 분자식
- C73H89ClN10O26
- 분자량
- 1557.99
이름 및 동의어
[(2S,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-(2-amino-2-oxo-ethyl)-chloro-tetrahydroxy-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-pentaoxo-[?]carboxylic acidVancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-.alpha.-L-arabino-hexopyranosyl)-19-dechloro-, (4''R)-에레모마이신A-82846ALY-264825eremomycin(4''R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-19-dechlorovancomycinVancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-19-dechloro-, (4''R)-19-Dechloro-22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-44-O-de[2-O-(3-amino-3-C-methyl-2,3,6-trideoxy-α-L-arabino-hexopyranosyl)-β-D-glucopyranosyl]vancomycin
물성
구조 계산 물성
- XLogP
- -3.4
- 극성 표면적
- 575 Ų
- 수소 결합 공여자 수
- 20
- 수소 결합 수용자 수
- 29
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 110
- 형식 전하
- 0
- 복잡도
- 3,250
물리화학적 성질
- 밀도
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.94 · 2.94±0.70(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
관련 반응
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