methyl (2S)-2-[(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]pentanamido]-3-phenylpropanoate

• ChemBase编号: 224885
• 分子式: C34H51NO5
• 平均质量: 553.77244
• 单一同位素质量: 553.37672374
• 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)N[C@H](C(=O)OC)Cc1ccccc1)C)C
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C34H51NO5/c1-21(10-13-30(38)35-28(32(39)40-4)18-22-8-6-5-7-9-22)25-11-12-26-31-27(15-17-34(25,26)3)33(2)16-14-24(36)19-23(33)20-29(31)37/h5-9,21,23-29,31,36-37H,10-20H2,1-4H3,(H,35,38)/t21-,23+,24-,25-,26+,27+,28+,29+,31+,33+,34-/m1/s1
• InChIKey: ORSOPYMPHBFXBN-DLOSBZTDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(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]pentanamido]-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-[(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]pentanamido]-3-phenylpropanoate

登记号

• PubChem SID: 164280795
• PubChem CID: 52994419

理论计算性质

• Acid pKa: 12.564006
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.9790063
• LogD (pH = 7.4): 4.9790044
• Log P: 4.979007
• 摩尔折射率: 155.9593 cm^3
• 极化性: 62.189526 Å^3
• 极化表面积: 95.86 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