2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(oxolan-2-ylmethyl)carbamoyl]propanoate

• ChemBase编号: 209907
• 分子式: C30H43NO7
• 平均质量: 529.66492
• 单一同位素质量: 529.30395272
• 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)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCC1CCCO1
• InChI: InChI=1S/C30H43NO7/c1-28-12-9-20(32)16-19(28)5-6-22-23(28)10-13-29(2)24(22)11-14-30(29,36)25(33)18-38-27(35)8-7-26(34)31-17-21-4-3-15-37-21/h16,21-24,36H,3-15,17-18H2,1-2H3,(H,31,34)/t21?,22-,23+,24+,28+,29+,30+/m1/s1
• InChIKey: KLZUNQZIEUPICU-NYIFTYCQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10R,11S,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-[(oxolan-2-ylmethyl)carbamoyl]propanoate
• IUPAC传统名: 2-[(1S,2R,10R,11S,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-[(oxolan-2-ylmethyl)carbamoyl]propanoate

登记号

• PubChem SID: 164265817
• PubChem CID: 16403023

理论计算性质

• Acid pKa: 12.615492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6852417
• LogD (pH = 7.4): 2.6852393
• Log P: 2.685242
• 摩尔折射率: 140.8259 cm^3
• 极化性: 55.581 Å^3
• 极化表面积: 119.0 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds