(1S,2S,18S,19S,22R,25R,28R,40S)-2-{[(2S,4R,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-22-(carbamoylmethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

• ChemBase编号: 3733
• 分子式: C66H73Cl2N9O24
• 平均质量: 1447.23772
• 单一同位素质量: 1445.41454962
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1[C@@H](O)c2cc(Cl)c(Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4cc(c3)[C@@H](NC(=O)[C@@H](CC(=O)N)NC1=O)C(=O)N[C@H]1C(=O)N[C@@H]([C@@H](O[C@@H]3C[C@@](C)(N)C(=O)[C@H](C)O3)c3cc(Cl)c(O4)cc3)C(=O)N[C@@H](C(=O)O)c3c(c(O)cc(O)c3)c3c(O)ccc1c3)cc2
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@H](O[C@H]2O[C@@H](C)C(=O)[C@](C2)(C)N)[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(O)cc(cc3[C@@H](NC2=O)C(=O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35+,42+,44+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55-,65-,66+/m0/s1
• InChIKey: WKNFBFHAYANQHF-QITLWLKTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,18S,19S,22R,25R,28R,40S)-2-{[(2S,4R,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-22-(carbamoylmethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• IUPAC传统名: @balhimycin
• 别名: Balhimycin

登记号

• CAS号: 140932-79-2
• PubChem SID: 46507027; 160967171
• PubChem CID: 46936890

理论计算性质

JChem

• Acid pKa: 2.9876175
• 质子受体: 24
• 质子供体: 18
• LogD (pH = 5.5): -5.2827034
• LogD (pH = 7.4): -3.6181855
• Log P: -3.32933
• 摩尔折射率: 345.9169 cm^3
• 极化性: 138.25795 Å^3
• 极化表面积: 527.33 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.53
• LOG S: -3.84
• 溶解度: 2.09e-01 g/l

详细说明

DrugBank - DB04111

• Drug Groups: experimental
• Description: Balhimycin is a novel glycopeptide antibiotic.