2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-({2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethyl}carbamoyl)propanoate

• ChemBase编号: 208490
• 分子式: C42H60N2O8
• 平均质量: 720.9344
• 单一同位素质量: 720.43496689
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCC3(CC(N(CC3C)C)C)c3ccc(cc3)OC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: COc1ccc(cc1)C1(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@]2(C)C[C@H](O)[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)CC(C)N(CC1C)C
• InChI: InChI=1S/C42H60N2O8/c1-26-24-44(5)27(2)22-41(26,28-7-10-31(51-6)11-8-28)19-20-43-36(48)13-14-37(49)52-25-35(47)42(50)18-16-33-32-12-9-29-21-30(45)15-17-39(29,3)38(32)34(46)23-40(33,42)4/h7-8,10-11,21,26-27,32-34,38,46,50H,9,12-20,22-25H2,1-6H3,(H,43,48)/t26?,27?,32-,33-,34-,38+,39-,40-,41?,42-/m0/s1
• InChIKey: OMUYNHPTGXLOKQ-GAVDWDIWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-({2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethyl}carbamoyl)propanoate
• IUPAC传统名: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-({2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethyl}carbamoyl)propanoate

登记号

• PubChem SID: 164264400
• PubChem CID: 16402274

理论计算性质

• Acid pKa: 12.610154
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.45502043
• LogD (pH = 7.4): 1.634771
• Log P: 3.8696375
• 摩尔折射率: 199.0345 cm^3
• 极化性: 78.31678 Å^3
• 极化表面积: 142.47 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds