Tylosin 3-Acetate

HCID 71752879CAS 63409-10-9

基本情報

標準SMILES: CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/C1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
InChIKey: SXJMWODQOMKONK-AXZSYZCLSA-N
分子式: C48H79NO18
平均分子量: 958.1 g/mol
単同位体質量: 957.52971467

名称と識別子

優先名称: Tylosin 3-Acetate
IUPAC: [(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

名称と別名

Tylosin 3-Acetate3-O-Acetyltylosin63409-10-9[(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetateDTXSID70858550MSK7825SXJMWODQOMKONK-AXZSYZCLSA-NMSK7825-10A3-O-Acetyltylosin Solution in Acetonitrile, 10ug/mL(4R,5S,6S,7R,9R,11E,13E,16R)-15-{[(6-Deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxy]methyl}-6-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate

データベース識別子

CAS: 63409-10-9
PubChem CID: 71752879
DTXSID: DTXSID70858550

物性

構造計算による物性

XLogP: 1.6
極性表面積: 245 Å²
水素結合供与体数: 4
水素結合受容体数: 19
回転可能結合数: 15
重原子数: 67
形式電荷: 0
複雑度: 1,680