2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase编号: 208685
• 分子式: C33H41NO8
• 平均质量: 579.68054
• 单一同位素质量: 579.28321728
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3ccc(cc3)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(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)C=C[C@]12C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C33H41NO8/c1-31-14-11-23(36)17-21(31)5-8-24-25-12-15-33(41,32(25,2)18-26(37)30(24)31)27(38)19-42-29(40)10-9-28(39)34-16-13-20-3-6-22(35)7-4-20/h3-4,6-7,11,14,17,24-26,30,35,37,41H,5,8-10,12-13,15-16,18-19H2,1-2H3,(H,34,39)/t24-,25-,26-,30+,31-,32-,33-/m0/s1
• InChIKey: LZCJFDGCDDYNIX-AAXFWFPKSA-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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(4-hydroxyphenyl)ethyl]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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164264595
• PubChem CID: 16402371

理论计算性质

• Acid pKa: 9.504247
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.6652377
• LogD (pH = 7.4): 2.6618974
• Log P: 2.6652806
• 摩尔折射率: 156.6055 cm^3
• 极化性: 60.661003 Å^3
• 极化表面积: 150.23 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: Rare Derivatives of Natural Compounds