(1S,2R,18R,19R,22S,25R,28R,40S)-22-(carbamoylmethyl)-5,47-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-{[2-(decylamino)ethyl]amino}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-36-{[(phosphonomethyl)amino]methyl}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid

• ChemBase编号: 129741
• 分子式: C80H106Cl2N11O27P
• 平均质量: 1755.634901
• 单一同位素质量: 1753.63742918
• SMILES: Clc1c2Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@H](NC(=O)[C@H](NC)CC(C)C)C(=O)N[C@H](C(=O)N[C@H]4C(=O)N[C@@H]4c5ccc(O)c(c6c(O)c(c(O)cc6[C@H](NC(=O)[C@@H](NC4=O)[C@H](O)c(cc2)c1)C(=O)O)CNCP(=O)(O)O)c5)CC(=O)N)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H]([C@@H](O)[C@@](NCCNCCCCCCCCCC)(C1)C)C
• Canonical SMILES: CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)NC)c3ccc(c(c3)c3c([C@H](NC2=O)C(=O)O)cc(c(c3O)CNCP(=O)(O)O)O)O)O[C@H]([C@H]1O)C
• InChI: InChI=1S/C80H106Cl2N11O27P/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114)/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-/m0/s1
• InChIKey: ONUMZHGUFYIKPM-MXNFEBESSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(carbamoylmethyl)-5,47-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-{[2-(decylamino)ethyl]amino}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-36-{[(phosphonomethyl)amino]methyl}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^3,^6.2^1^4,^1^7.1^8,^1^2.1^2^9,^3^3.0^1^0,^2^5.0^3^4,^3^9]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
• IUPAC传统名: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(carbamoylmethyl)-5,47-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-{[2-(decylamino)ethyl]amino}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-36-{[(phosphonomethyl)amino]methyl}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^3,^6.2^1^4,^1^7.1^8,^1^2.1^2^9,^3^3.0^1^0,^2^5.0^3^4,^3^9]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
• 商标名: Vibativ
• 别名: Telavancin

登记号

• CAS号: 372151-71-8
• PubChem SID: 162224030
• PubChem CID: 3081362
• ATC码: J01XA03
• CHEMBL: 607993
• Chemspider ID: 2338980
• 美国药典/FDA物质标识码: XK134822Z0
• 维基百科标题: Telavancin
• Medline Plus: a610004

理论计算性质

• Acid pKa: 1.5501921
• 质子受体: 29
• 质子供体: 23
• LogD (pH = 5.5): -7.229935
• LogD (pH = 7.4): -5.932732
• Log P: -6.162543
• 摩尔折射率: 429.4118 cm^3
• 极化性: 171.76878 Å^3
• 极化表面积: 598.09 Å^2
• 可自由旋转的化学键: 30
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: intravenous
• 生物利用度: N/A
• 半衰期: 9 hours
• 法定药品分级: Rx-only (US)
• 妊娠期药物分类: C (US)
• 美国（FDA）药品许可证: Telavancin