2-hydroxy-4-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3,3-dimethylbutanoic acid

• ChemBase编号: 210251
• 分子式: C31H43NO10
• 平均质量: 589.67382
• 单一同位素质量: 589.28869658
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(C(C(=O)O)O)(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(NCC(C(C(=O)O)O)(C)C)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C31H43NO10/c1-28(2,26(38)27(39)40)16-32-23(36)7-8-24(37)42-15-22(35)31(41)12-10-20-19-6-5-17-13-18(33)9-11-29(17,3)25(19)21(34)14-30(20,31)4/h13,19-20,25-26,38,41H,5-12,14-16H2,1-4H3,(H,32,36)(H,39,40)/t19-,20-,25+,26?,29-,30-,31-/m0/s1
• InChIKey: QBTCPPVLMDFLMU-QWKDCOPISA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3,3-dimethylbutanoic acid
• IUPAC传统名: 2-hydroxy-4-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3,3-dimethylbutanoic acid

登记号

• PubChem SID: 164266161
• PubChem CID: 16403201

理论计算性质

• Acid pKa: 3.6618085
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -0.4608549
• LogD (pH = 7.4): -1.9455992
• Log P: 1.3748747
• 摩尔折射率: 148.9854 cm^3
• 极化性: 58.779808 Å^3
• 极化表面积: 184.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds