2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 215128
• 分子式: C33H47NO6
• 平均质量: 553.72938
• 单一同位素质量: 553.34033823
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCC3=CCCCC3)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C33H47NO6/c1-31-16-12-24(35)20-23(31)8-9-25-26(31)13-17-32(2)27(25)14-18-33(32,39)28(36)21-40-30(38)11-10-29(37)34-19-15-22-6-4-3-5-7-22/h6,20,25-27,39H,3-5,7-19,21H2,1-2H3,(H,34,37)/t25?,26?,27?,31-,32-,33-/m0/s1
• InChIKey: YLDXDJDYDUJIIP-RFSZYQAGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,14R,15S)-14-hydroxy-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-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: 2-[(2R,14R,15S)-14-hydroxy-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-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164271038
• PubChem CID: 16405763

理论计算性质

• Acid pKa: 12.616231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3419714
• LogD (pH = 7.4): 4.341969
• Log P: 4.3419714
• 摩尔折射率: 153.8442 cm^3
• 极化性: 60.132378 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 10
• 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