(2S,5R,7S,10S,11S,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-1(17)-en-5-yl 3-iodobenzoate

• ChemBase编号: 210210
• 分子式: C29H37IO4
• 平均质量: 576.50615
• 单一同位素质量: 576.17365766
• SMILES: [C@@]12([C@H]([C@H]3C(=CC2)[C@@]2([C@H](C[C@H](OC(=O)c4cc(I)ccc4)CC2)CC3)C)C[C@H]([C@@]1(C(=O)C)O)C)C
• Canonical SMILES: Ic1cccc(c1)C(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)C)C)C
• InChI: InChI=1S/C29H37IO4/c1-17-14-25-23-9-8-20-16-22(34-26(32)19-6-5-7-21(30)15-19)10-12-27(20,3)24(23)11-13-28(25,4)29(17,33)18(2)31/h5-7,11,15,17,20,22-23,25,33H,8-10,12-14,16H2,1-4H3/t17-,20+,22-,23-,25+,27+,28+,29+/m1/s1
• InChIKey: RHCMOQFYLNZMFY-PZICHCGBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R,7S,10S,11S,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-5-yl 3-iodobenzoate
• IUPAC传统名: (2S,5R,7S,10S,11S,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-5-yl 3-iodobenzoate

登记号

• PubChem SID: 164266120
• PubChem CID: 13940963

理论计算性质

• Acid pKa: 12.54554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.6231503
• LogD (pH = 7.4): 6.6231475
• Log P: 6.6231503
• 摩尔折射率: 142.8128 cm^3
• 极化性: 55.963055 Å^3
• 极化表面积: 63.6 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: Derivatives & analogs of Natural Compounds