2-(4-{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-oxoethoxy}-4-oxobutanamido)acetic acid

• ChemBase编号: 209282
• 分子式: C27H37NO8
• 平均质量: 503.58458
• 单一同位素质量: 503.25191715
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(=O)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NCC(=O)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/C27H37NO8/c1-25-10-7-17(29)13-16(25)3-4-18-19(25)8-11-26(2)20(18)9-12-27(26,35)21(30)15-36-24(34)6-5-22(31)28-14-23(32)33/h13,18-20,35H,3-12,14-15H2,1-2H3,(H,28,31)(H,32,33)/t18-,19+,20+,25+,26+,27+/m1/s1
• InChIKey: FZNFCHGHSNMDIF-MLOXMCPPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{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-oxoethoxy}-4-oxobutanamido)acetic acid
• IUPAC传统名: (4-{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-oxoethoxy}-4-oxobutanamido)acetic acid

登记号

• PubChem SID: 164265192
• PubChem CID: 16402697

理论计算性质

• Acid pKa: 3.5232801
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.2246478
• LogD (pH = 7.4): -1.6236681
• Log P: 1.7446362
• 摩尔折射率: 128.6558 cm^3
• 极化性: 50.67227 Å^3
• 极化表面积: 147.07 Å^2
• 可自由旋转的化学键: 9
• 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