4-(4-{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-oxoethoxy}-4-oxobutanamido)-2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase编号: 209123
• 分子式: C31H45NO10
• 平均质量: 591.6897
• 单一同位素质量: 591.30434665
• 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@H](C2)O)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)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C31H45NO10/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/h13,19-21,25-26,34,38,41H,5-12,14-16H2,1-4H3,(H,32,36)(H,39,40)/t19-,20-,21-,25+,26?,29-,30-,31-/m0/s1
• InChIKey: RVKXSEZVPIPQIO-RPTWTSBASA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{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-oxoethoxy}-4-oxobutanamido)-2-hydroxy-3,3-dimethylbutanoic acid
• IUPAC传统名: 4-(4-{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-oxoethoxy}-4-oxobutanamido)-2-hydroxy-3,3-dimethylbutanoic acid

登记号

• PubChem SID: 164265033
• PubChem CID: 16402617

理论计算性质

• Acid pKa: 3.6618085
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.84636915
• LogD (pH = 7.4): -2.3311133
• Log P: 0.9893605
• 摩尔折射率: 149.9106 cm^3
• 极化性: 59.318787 Å^3
• 极化表面积: 187.53 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

• 分类: Derivatives & analogs of Natural Compounds