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-{[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase编号: 208623
• 分子式: C36H47NO10
• 平均质量: 653.75908
• 单一同位素质量: 653.31999671
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OCC)Cc3ccc(cc3)O)(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: CCOC(=O)C(Cc1ccc(cc1)O)NC(=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
• InChI: InChI=1S/C36H47NO10/c1-4-46-33(44)27(17-21-5-8-23(38)9-6-21)37-30(42)11-12-31(43)47-20-29(41)36(45)16-14-26-25-10-7-22-18-24(39)13-15-34(22,2)32(25)28(40)19-35(26,36)3/h5-6,8-9,18,25-28,32,38,40,45H,4,7,10-17,19-20H2,1-3H3,(H,37,42)/t25-,26-,27?,28-,32+,34-,35-,36-/m0/s1
• InChIKey: GEPVYZLJMBJGPO-ZFVKYBKDSA-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-{[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]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-{[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}propanoate

登记号

• PubChem SID: 164264533
• PubChem CID: 16402348

理论计算性质

• Acid pKa: 9.501819
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.8600557
• LogD (pH = 7.4): 2.8566983
• Log P: 2.8600986
• 摩尔折射率: 170.8598 cm^3
• 极化性: 67.23905 Å^3
• 极化表面积: 176.53 Å^2
• 可自由旋转的化学键: 13
• 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