(4S,11R,12R)-11-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

• ChemBase编号: 128563
• 分子式: C35H35NO12
• 平均质量: 661.6519
• 单一同位素质量: 661.21592557
• SMILES: COc1cc2c(ccc(O)c2C(=O)O[C@@H]2C=C3C#C[C@@]4(OC4C#CCC3[C@H]2O[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2NC)C2COC(=O)O2)c(C)c1
• Canonical SMILES: CN[C@H]1[C@@H](O[C@H]2[C@@H](C=C3C2CC#CC2[C@](C#C3)(O2)C2COC(=O)O2)OC(=O)c2c(O)ccc3c2cc(OC)cc3C)O[C@@H]([C@@H]([C@@H]1O)O)C
• InChI: InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3/t17-,21?,24-,25?,26?,28-,29+,30-,31-,33-,35+/m1/s1
• InChIKey: BLXZMHNVKCEIJX-LTZUVELHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,11R,12R)-11-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0^4,^6]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
• IUPAC传统名: neocarzinostatin
• 别名: Neocarzinostatin

登记号

• CAS号: 79633-18-4
• PubChem SID: 162222870
• PubChem CID: 57125363
• Chemspider ID: 21106457
• 维基百科标题: Neocarzinostatin

理论计算性质

• Acid pKa: 9.519414
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): 1.5506202
• LogD (pH = 7.4): 3.281269
• Log P: 3.9054139
• 摩尔折射率: 166.6081 cm^3
• 极化性: 66.154945 Å^3
• 极化表面积: 174.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

药理学性质

• 排泄: Renal