N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

• ChemBase编号: 130484
• 分子式: C52H88N10O15
• 平均质量: 1093.31312
• 单一同位素质量: 1092.64306217
• SMILES: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](c1ccc(cc1)O)O)O)[C@@H](CCN)O)O)NCCN)O
• Canonical SMILES: NCCN[C@@H]1NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@H](C[C@H]1O)NC(=O)CCCCCCCCC(CC(CC)C)C)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@H](c1ccc(cc1)O)O)O)[C@@H](CCN)O
• InChI: InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46-/m1/s1
• InChIKey: JYIKNQVWKBUSNH-GNOZHQIZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^9,^1^3]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• IUPAC传统名: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^9,^1^3]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• 商标名: Cancidas
• 别名: Caspofungin

登记号

• CAS号: 179463-17-3
• PubChem SID: 162224763
• PubChem CID: 468682
• ATC码: J02AX04
• CHEMBL: 499808
• Chemspider ID: 13180298
• DrugBank ID: DB00520
• 美国药典/FDA物质标识码: VUW370O5QE
• 维基百科标题: Caspofungin

理论计算性质

• Acid pKa: 8.752075
• 质子受体: 18
• 质子供体: 16
• LogD (pH = 5.5): -10.0807905
• LogD (pH = 7.4): -7.538204
• Log P: -4.8244286
• 摩尔折射率: 278.7797 cm^3
• 极化性: 111.088356 Å^3
• 极化表面积: 412.03 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: IV
• 生物利用度: 100% (intravenous use only)
• 半衰期: 9-11 hours
• 蛋白结合率: 97%
• 法定药品分级: Rx-only
• 妊娠期药物分类: C
• 美国（FDA）药品许可证: Caspofungin
• 欧盟（EMEA）药品许可证: Cancidas