(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide

• ChemBase编号: 223603
• 分子式: C34H53NO5
• 平均质量: 555.78832
• 单一同位素质量: 555.3923738
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)NCCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(CCNC(=O)CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3[C@@H](O)C[C@H]3[C@]2(C)CC[C@H](C3)O)C)ccc1OC
• InChI: InChI=1S/C34H53NO5/c1-21(6-11-31(38)35-17-14-22-7-10-29(39-4)30(18-22)40-5)25-8-9-26-32-27(13-16-34(25,26)3)33(2)15-12-24(36)19-23(33)20-28(32)37/h7,10,18,21,23-28,32,36-37H,6,8-9,11-17,19-20H2,1-5H3,(H,35,38)/t21-,23+,24-,25-,26+,27+,28+,32+,33+,34-/m1/s1
• InChIKey: CBJVOLJTXSJMRO-WERSVSRZSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide

登记号

• PubChem SID: 164279513
• PubChem CID: 49652353

理论计算性质

• Acid pKa: 15.676856
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.827829
• LogD (pH = 7.4): 4.827831
• Log P: 4.827831
• 摩尔折射率: 158.2867 cm^3
• 极化性: 62.77686 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 9
• 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