methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methyl-1-phenylformamido)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase编号: 192463
• 分子式: C30H39NO4
• 平均质量: 477.63496
• 单一同位素质量: 477.28790873
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(CN(C(=O)c2ccccc2)C)occ1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN(C(=O)c1ccccc1)C)C
• InChI: InChI=1S/C30H39NO4/c1-21-12-15-26-29(2,17-9-18-30(26,3)28(33)34-5)24(21)14-13-22-16-19-35-25(22)20-31(4)27(32)23-10-7-6-8-11-23/h6-8,10-11,16,19,24,26H,1,9,12-15,17-18,20H2,2-5H3/t24-,26?,29+,30-/m0/s1
• InChIKey: MZBVEIDYCNWRKM-VNRSTCIESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methyl-1-phenylformamido)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC传统名: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methyl-1-phenylformamido)methyl]furan-3-yl}ethyl)-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

登记号

• PubChem SID: 164248373
• PubChem CID: 16397849

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.2236075
• LogD (pH = 7.4): 6.2236075
• Log P: 6.2236075
• 摩尔折射率: 138.1351 cm^3
• 极化性: 53.59224 Å^3
• 极化表面积: 59.75 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