Daptomycin, 9-(2,5-dioxo-L-3-amino-1-pyrrolidineacetic acid)-10-deglycine-
Daptomycin, 9-(2,5-dioxo-L-3-amino-1-pyrrolidineacetic acid)-10-deglycine- · CAS 121869-35-0
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Daptomycin, 9-(2,5-dioxo-L-3-amino-1-pyrrolidineacetic acid)-10-deglycine-
- CAS
- 121869-35-0
- CID
- 131637080
- IUPAC 名称
- (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(5R,8S,11S,14R,15S,21S,24S,27R,30S)-11-[2-(2-aminophenyl)-2-oxoethyl]-21-(3-aminopropyl)-24-(carboxymethyl)-8-[(2R)-1-carboxypropan-2-yl]-5-(hydroxymethyl)-14,27-dimethyl-3,6,9,12,16,19,22,25,28,32,33-undecaoxo-13-oxa-1,4,7,10,17,20,23,26,29-nonazabicyclo[28.2.1]tritriacontan-15-yl]amino]-4-oxobutanoic acid
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Daptomycin, 9-(2,5-dioxo-L-3-amino-1-pyrrolidineacetic acid)-10-deglycine-
- CAS
- 121869-35-0
- CID
- 131637080
- IUPAC 名称
- (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(5R,8S,11S,14R,15S,21S,24S,27R,30S)-11-[2-(2-aminophenyl)-2-oxoethyl]-21-(3-aminopropyl)-24-(carboxymethyl)-8-[(2R)-1-carboxypropan-2-yl]-5-(hydroxymethyl)-14,27-dimethyl-3,6,9,12,16,19,22,25,28,32,33-undecaoxo-13-oxa-1,4,7,10,17,20,23,26,29-nonazabicyclo[28.2.1]tritriacontan-15-yl]amino]-4-oxobutanoic acid
分子属性
- 分子式
- C72H99N17O25
- 分子量
- 1602.7 g/mol
- 精确质量
- 1601.69980171 Da
- 单同位素质量
- 1601.69980171 Da
- XLogP
- -4.9
- 极性表面积
- 673 Ų
- 氢键供体
- 20
- 氢键受体
- 27
- 可旋转键
- 33
- 重原子数
- 114
- 净电荷
- 0
- 结构复杂度
- 3510
结构标识
- InChIKey
- ORZVJBWXRAJYHN-RWDRXURGSA-N
- SMILES
- CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CN4C(=O)C[C@@H](C4=O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CO)[C@H](C)CC(=O)O)CC(=O)C5=CC=CC=C5N)C
- InChI
- InChI=1S/C72H99N17O25/c1-5-6-7-8-9-10-11-22-53(93)80-44(25-38-31-76-42-20-15-13-17-39(38)42)65(106)82-45(27-52(75)92)66(107)84-47(30-59(101)102)67(108)88-61-37(4)114-72(113)49(26-51(91)40-18-12-14-19-41(40)74)86-70(111)60(35(2)24-57(97)98)87-68(109)50(34-90)81-55(95)33-89-56(96)28-48(71(89)112)85-62(103)36(3)78-64(105)46(29-58(99)100)83-63(104)43(21-16-23-73)79-54(94)32-77-69(61)110/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,110)(H,78,105)(H,79,94)(H,80,93)(H,81,95)(H,82,106)(H,83,104)(H,84,107)(H,85,103)(H,86,111)(H,87,109)(H,88,108)(H,97,98)(H,99,100)(H,101,102)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1