(1R,11S,18S,20R,21R,22S)-4-[(E)-[(4-nitrophenyl)methylidene]amino]-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-9-one

• ChemBase编号: 200953
• 分子式: C28H26N4O4
• 平均质量: 482.53044
• 单一同位素质量: 482.19540533
• SMILES: [C@]123[C@H]4N(C(=O)C[C@H]5[C@@H]4[C@@H]4C(=CCO5)CN([C@H]1C4)CC3)c1c2cc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1
• Canonical SMILES: O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccc(cc1[C@]12CCN([C@H]1C4)C3)/N=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C28H26N4O4/c33-25-13-23-26-20-12-24-28(8-9-30(24)15-17(20)7-10-36-23)21-11-18(3-6-22(21)31(25)27(26)28)29-14-16-1-4-19(5-2-16)32(34)35/h1-7,11,14,20,23-24,26-27H,8-10,12-13,15H2/b29-14+/t20-,23-,24-,26-,27-,28+/m0/s1
• InChIKey: CXHIOPALQZANEL-YIVIQDEBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,11S,18S,20R,21R,22S)-4-[(E)-[(4-nitrophenyl)methylidene]amino]-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-9-one
• IUPAC传统名: (1R,11S,18S,20R,21R,22S)-4-[(E)-[(4-nitrophenyl)methylidene]amino]-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-9-one

登记号

• PubChem SID: 164256863
• PubChem CID: 16399747

理论计算性质

• Acid pKa: 17.240211
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.43187794
• LogD (pH = 7.4): 1.1863143
• Log P: 2.7407665
• 摩尔折射率: 137.162 cm^3
• 极化性: 50.749844 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds