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]pentanoic acid

• ChemBase编号: 208099
• 分子式: C33H48N2O10
• 平均质量: 632.74162
• 单一同位素质量: 632.33089575
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)CCC)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: CCCC(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/C33H48N2O10/c1-5-6-23(30(42)43)35-29(41)18(2)34-26(39)9-10-27(40)45-17-25(38)33(44)14-12-22-21-8-7-19-15-20(36)11-13-31(19,3)28(21)24(37)16-32(22,33)4/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: OSMRXGFGPXOGSO-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]pentanoic 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]pentanoic acid

登记号

• PubChem SID: 164264009
• PubChem CID: 16402084

理论计算性质

• Acid pKa: 3.9824297
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.09115097
• LogD (pH = 7.4): -1.7338604
• Log P: 1.4352076
• 摩尔折射率: 161.1646 cm^3
• 极化性: 63.593937 Å^3
• 极化表面积: 196.4 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

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