(2R,4S,5S,8R,15S)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid

• ChemBase编号: 127198
• 分子式: C30H19NO9
• 平均质量: 537.47316
• 单一同位素质量: 537.10598119
• SMILES: C[C@H]1C(=C([C@H]2C#CC=CC#C[C@@H]3[C@@]41[C@]2(O4)c1cc(c2c(c1N3)C(=O)c1c(ccc(c1C2=O)O)O)O)OC)C(=O)O
• Canonical SMILES: COC1=C(C(=O)O)[C@H](C)[C@]23[C@]4([C@@H]1C#CC=CC#C[C@H]3Nc1c4cc(O)c3c1C(=O)c1c(C3=O)c(O)ccc1O)O2
• InChI: InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/t12-,13+,18-,29-,30+/m0/s1
• InChIKey: AFMYMMXSQGUCBK-NIHMTDANSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5S,8R,15S)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0^2,^4.0^2,^8.0^4,^1^5.0^1^8,^2^7.0^2^0,^2^5]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid
• IUPAC传统名: (2R,4S,5S,8R,15S)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0^2,^4.0^2,^8.0^4,^1^5.0^1^8,^2^7.0^2^0,^2^5]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid
• 别名: Dynemicin A

登记号

• CAS号: 124412-57-3
• PubChem SID: 162221520
• PubChem CID: 10030135
• Chemspider ID: 8205706
• 维基百科标题: Dynemicin_A

理论计算性质

• Acid pKa: 3.3683228
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 2.6608746
• LogD (pH = 7.4): 1.3679999
• Log P: 4.7787056
• 摩尔折射率: 144.1659 cm^3
• 极化性: 52.14825 Å^3
• 极化表面积: 165.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 安全公开号: R