2-[2-(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)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 209061
• 分子式: C33H48N2O10S
• 平均质量: 664.80662
• 单一同位素质量: 664.30296675
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)CCSC)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: CSCCC(C(=O)O)NC(=O)C(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)C
• InChI: InChI=1S/C33H48N2O10S/c1-18(29(41)35-23(30(42)43)11-14-46-4)34-26(39)7-8-27(40)45-17-25(38)33(44)13-10-22-21-6-5-19-15-20(36)9-12-31(19,2)28(21)24(37)16-32(22,33)3/h15,18,21-24,28,37,44H,5-14,16-17H2,1-4H3,(H,34,39)(H,35,41)(H,42,43)/t18?,21-,22-,23?,24-,28+,31-,32-,33-/m0/s1
• InChIKey: LXGZVGMIWXLECK-IVCTXTRGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(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)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[2-(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)propanamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164264971
• PubChem CID: 16402582

理论计算性质

• Acid pKa: 3.9298809
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.45736334
• LogD (pH = 7.4): -2.0783596
• Log P: 1.119545
• 摩尔折射率: 169.1283 cm^3
• 极化性: 66.65868 Å^3
• 极化表面积: 196.4 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

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