(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-18,32,35,37,48-pentahydroxy-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
기본 정보
- CAS
111073-22-4- 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(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2)[C@H]1O- InChIKey
ZCEYMCQPQYXGAV-UMAVYUFRSA-N- 분자식
- C60H66ClN9O19
- 평균 분자량
- 1,252.7 g/mol
이름 및 식별자
- 우선 이름
- (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-18,32,35,37,48-pentahydroxy-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
- IUPAC
- (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-18,32,35,37,48-pentahydroxy-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
- 영어명
- 22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-44-O-de[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-lyxo-hexopyranosyl)-β-D-glucopyranosyl]-10-dechlorovancomycin
- 분자식
- C60H66ClN9O19
- 분자량
- 1252.67
이름 및 동의어
Orienticin pseudoaglycone II22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-44-O-de[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-lyxo-hexopyranosyl)-β-D-glucopyranosyl]-10-dechlorovancomycinVancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-44-O-de[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-lyxo-hexopyranosyl)-β-D-glucopyranosyl]-10-dechloro- (9CI)
데이터베이스 식별자
- CAS
111073-22-4- Nikkaji
- J247.908G
물성
구조 계산 물성
- XLogP
- -1.4
- 극성 표면적
- 451 Ų
- 수소 결합 공여자 수
- 16
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 89
- 형식 전하
- 0
- 복잡도
- 2,570
물리화학적 성질
- 밀도
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.93 · 2.93±0.70(Predicted)
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