(3S,6S,6aR,10R,12R,15R,15aR)-3-benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1,11-dioxo-1H,2H,3H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

• ChemBase编号: 136977
• 分子式: C30H37NO6
• 平均质量: 507.61788
• 单一同位素质量: 507.26208791
• SMILES: C[C@H]1CC=C[C@@H]2[C@@H](C(=C(C3[C@@]2([C@@H](C=C[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3Cc1ccccc1)C)C)O
• Canonical SMILES: CC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@H](CC=C[C@H]2[C@]31C(=O)N[C@H](C3C(=C([C@H]2O)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)/t17-,22+,23+,24-,25?,26-,29-,30-/m1/s1
• InChIKey: NAIODHJWOHMDJX-WTQVKICTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,6S,6aR,10R,12R,15R,15aR)-3-benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1,11-dioxo-1H,2H,3H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate
• IUPAC传统名: (3S,6S,6aR,10R,12R,15R,15aR)-3-benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1,11-dioxo-2H,3H,6H,6aH,9H,10H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate
• 别名: 细胞松弛素 C 来源于金龟子绿僵菌; Cytochalasin C from Metarrhizium anisopliae

登记号

• CAS号: 22144-76-9
• Beilstein号: 1613194
• PubChem SID: 162231244
• PubChem CID: 71310012

理论计算性质

• Acid pKa: 12.84712
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0136483
• LogD (pH = 7.4): 3.0136473
• Log P: 3.0136487
• 摩尔折射率: 142.3287 cm^3
• 极化性: 54.907993 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C30H37NO6