(2'S)-2',5,14'-trimethyl-12'-oxaspiro[oxane-2,13'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-8'-en-5'-yl 4-nitrobenzoate

• ChemBase编号: 201310
• 分子式: C30H39NO6
• 平均质量: 509.63376
• 单一同位素质量: 509.27773797
• SMILES: C12(OC3C4C([C@@]5(C(C=C4)CC(OC(=O)c4ccc([N+](=O)[O-])cc4)CC5)C)CCC3C1C)OCC(CC2)C
• Canonical SMILES: CC1CCC2(OC1)OC1C(C2C)CCC2C1C=CC1[C@]2(C)CCC(C1)OC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C30H39NO6/c1-18-12-15-30(35-17-18)19(2)24-10-11-26-25(27(24)37-30)9-6-21-16-23(13-14-29(21,26)3)36-28(32)20-4-7-22(8-5-20)31(33)34/h4-9,18-19,21,23-27H,10-17H2,1-3H3/t18?,19?,21?,23?,24?,25?,26?,27?,29-,30?/m0/s1
• InChIKey: ULNDHEVVJSRKCY-DYFCBMMPSA-N

名称和登记号

名称

• IUPAC标准名: (2'S)-2',5,14'-trimethyl-12'-oxaspiro[oxane-2,13'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-8'-en-5'-yl 4-nitrobenzoate
• IUPAC传统名: (2'S)-2',5,14'-trimethyl-12'-oxaspiro[oxane-2,13'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-8'-en-5'-yl 4-nitrobenzoate

登记号

• PubChem SID: 164257220
• PubChem CID: 16399827

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.629273
• LogD (pH = 7.4): 6.629273
• Log P: 6.629273
• 摩尔折射率: 141.2311 cm^3
• 极化性: 54.634956 Å^3
• 极化表面积: 90.58 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

• 分类: Rare Derivatives of Natural Compounds