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-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase编号: 210235
• 分子式: C37H46N2O8
• 平均质量: 646.76974
• 单一同位素质量: 646.32541644
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3c[nH]c4c3cccc4)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)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
• InChI: InChI=1S/C37H46N2O8/c1-35-15-12-24(40)19-23(35)8-9-26-27(35)13-16-36(2)28(26)14-17-37(36,45)31(41)21-47-33(43)11-10-32(42)39-30(34(44)46-3)18-22-20-38-29-7-5-4-6-25(22)29/h4-7,19-20,26-28,30,38,45H,8-18,21H2,1-3H3,(H,39,42)/t26-,27+,28+,30?,35+,36+,37+/m1/s1
• InChIKey: IBVOOZDRGGOZSS-LUHWQFEASA-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-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]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-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

登记号

• PubChem SID: 164266145
• PubChem CID: 16403196

理论计算性质

• Acid pKa: 11.968469
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.2143826
• LogD (pH = 7.4): 4.214372
• Log P: 4.2143826
• 摩尔折射率: 173.6243 cm^3
• 极化性: 69.297905 Å^3
• 极化表面积: 151.86 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

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds