(E)-N-{1-[(1R,6S,14R,15R)-11,15-dimethoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7(12),8,10,18-tetraen-16-yl]ethylidene}hydroxylamine

• ChemBase编号: 199648
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: [C@@]123[C@]45C(Cc6c2c(O[C@H]1[C@](C(C5)/C(=N/O)/C)(C=C4)OC)c(cc6)OC)N(CC3)C
• Canonical SMILES: O/N=C(/C1C[C@]23C=C[C@]1(OC)[C@H]1[C@]43CCN(C2Cc2c4c(O1)c(OC)cc2)C)\C
• InChI: InChI=1S/C23H28N2O4/c1-13(24-26)15-12-21-7-8-23(15,28-4)20-22(21)9-10-25(2)17(21)11-14-5-6-16(27-3)19(29-20)18(14)22/h5-8,15,17,20,26H,9-12H2,1-4H3/b24-13+/t15?,17?,20-,21-,22+,23-/m1/s1
• InChIKey: CQOIYSJAHABQEV-KSFXZGBESA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{1-[(1R,6S,14R,15R)-11,15-dimethoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2]icosa-7(12),8,10,18-tetraen-16-yl]ethylidene}hydroxylamine
• IUPAC传统名: (E)-N-{1-[(1R,6S,14R,15R)-11,15-dimethoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2]icosa-7(12),8,10,18-tetraen-16-yl]ethylidene}hydroxylamine

登记号

• PubChem SID: 164255558
• PubChem CID: 16399445

理论计算性质

• Acid pKa: 9.811858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2806288
• LogD (pH = 7.4): 0.2491544
• Log P: 1.5022174
• 摩尔折射率: 109.9717 cm^3
• 极化性: 42.58937 Å^3
• 极化表面积: 63.52 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

• 成盐信息: (C2H5)2O
• 分类: Rare Derivatives of Natural Compounds