2-[(2-{2-[(6-amino-2-{1-[(2-amino-2-carbamoylethyl)amino]-2-carbamoylethyl}-5-methylpyrimidin-4-yl)formamido]-2-{[4-({1-[(2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

• ChemBase编号: 130496
• 分子式: C57H89N19O21S2
• 平均质量: 1440.56126
• 单一同位素质量: 1439.59218296
• SMILES: Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(c1cnc[nH]1)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc1nc(cs1)c1nc(cs1)C(=O)NCCCNCCCCN)O
• Canonical SMILES: NCCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)C(C(O)C)NC(=O)C(C(C(NC(=O)C(C(c1[nH]cnc1)OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)C(CC(=O)N)NCC(C(=O)N)N)C)O)C
• InChI: InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)
• InChIKey: QYOAUOAXCQAEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{2-[(6-amino-2-{1-[(2-amino-2-carbamoylethyl)amino]-2-carbamoylethyl}-5-methylpyrimidin-4-yl)formamido]-2-{[4-({1-[(2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
• IUPAC传统名: 2-[(2-{2-[(6-amino-2-{1-[(2-amino-2-carbamoylethyl)amino]-2-carbamoylethyl}-5-methylpyrimidin-4-yl)formamido]-2-{[4-({1-[(2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
• 别名: Pingyangmycin

登记号

• CAS号: 11116-32-8
• PubChem SID: 162224775
• PubChem CID: 84046
• Chemspider ID: 75831
• 维基百科标题: Pingyangmycin

理论计算性质

• Acid pKa: 11.425763
• 质子受体: 30
• 质子供体: 22
• LogD (pH = 5.5): -19.237066
• LogD (pH = 7.4): -16.020721
• Log P: -10.322214
• 摩尔折射率: 353.8603 cm^3
• 极化性: 135.65256 Å^3
• 极化表面积: 665.12 Å^2
• 可自由旋转的化学键: 40
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: intravenous, intraarterial, intramuscular, intratumoral
• 排泄: renal (25-50%)
• 半衰期: 1.3 hours
• 代谢: amidase
• 法定药品分级: Rx-only
• 妊娠期药物分类: D