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-[(furan-2-ylmethyl)carbamoyl]propanoate

• ChemBase编号: 210599
• 分子式: C30H39NO8
• 平均质量: 541.63256
• 单一同位素质量: 541.26756721
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3occc3)(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: O=C(NCc1ccco1)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
• InChI: InChI=1S/C30H39NO8/c1-28-11-9-19(32)14-18(28)5-6-21-22-10-12-30(37,29(22,2)15-23(33)27(21)28)24(34)17-39-26(36)8-7-25(35)31-16-20-4-3-13-38-20/h3-4,13-14,21-23,27,33,37H,5-12,15-17H2,1-2H3,(H,31,35)/t21-,22-,23-,27+,28-,29-,30-/m0/s1
• InChIKey: DDTAXRDPJOOUMZ-KZRSSFNRSA-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-[(furan-2-ylmethyl)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-[(furan-2-ylmethyl)carbamoyl]propanoate

登记号

• PubChem SID: 164266509
• PubChem CID: 16403382

理论计算性质

• Acid pKa: 12.526182
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7426077
• LogD (pH = 7.4): 1.7426046
• Log P: 1.7426078
• 摩尔折射率: 141.1672 cm^3
• 极化性: 55.362827 Å^3
• 极化表面积: 143.14 Å^2
• 可自由旋转的化学键: 9
• 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