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-[(2,2-dimethoxyethyl)carbamoyl]propanoate

• ChemBase编号: 208950
• 分子式: C29H43NO9
• 平均质量: 549.65302
• 单一同位素质量: 549.29378196
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(OC)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: COC(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC
• InChI: InChI=1S/C29H43NO9/c1-27-11-9-18(31)13-17(27)5-6-19-20-10-12-29(36,28(20,2)14-21(32)26(19)27)22(33)16-39-24(35)8-7-23(34)30-15-25(37-3)38-4/h13,19-21,25-26,32,36H,5-12,14-16H2,1-4H3,(H,30,34)/t19-,20-,21-,26+,27-,28-,29-/m0/s1
• InChIKey: YMAOVCHJQQZOOI-SEYUJESISA-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-[(2,2-dimethoxyethyl)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-[(2,2-dimethoxyethyl)carbamoyl]propanoate

登记号

• PubChem SID: 164264860
• PubChem CID: 16402516

理论计算性质

• Acid pKa: 12.5580845
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.189815
• LogD (pH = 7.4): 1.1898121
• Log P: 1.189815
• 摩尔折射率: 140.9883 cm^3
• 极化性: 55.84716 Å^3
• 极化表面积: 148.46 Å^2
• 可自由旋转的化学键: 11
• 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