(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl N-(3,4-dichlorophenyl)carbamate

• ChemBase编号: 186446
• 分子式: C34H49Cl2NO2
• 平均质量: 574.66436
• 单一同位素质量: 573.31403517
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)Nc3cc(c(cc3)Cl)Cl)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)Nc1ccc(c(c1)Cl)Cl)C)C
• InChI: InChI=1S/C34H49Cl2NO2/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-25(15-17-33(23,4)29(26)16-18-34(27,28)5)39-32(38)37-24-10-14-30(35)31(36)20-24/h9-10,14,20-22,25-29H,6-8,11-13,15-19H2,1-5H3,(H,37,38)/t22-,25+,26?,27-,28?,29?,33+,34-/m1/s1
• InChIKey: BUXUANCLLFTORK-ZZGIAAGMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl N-(3,4-dichlorophenyl)carbamate
• IUPAC传统名: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl N-(3,4-dichlorophenyl)carbamate

登记号

• PubChem SID: 164242356
• PubChem CID: 51052083

理论计算性质

• Acid pKa: 12.908088
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 10.669803
• LogD (pH = 7.4): 10.669802
• Log P: 10.669803
• 摩尔折射率: 164.5094 cm^3
• 极化性: 64.38112 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 8
• 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