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]hexanoic acid

• ChemBase编号: 210732
• 分子式: C34H50N2O10
• 平均质量: 646.7682
• 单一同位素质量: 646.34654581
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)CCCC)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: CCCCC(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/C34H50N2O10/c1-5-6-7-24(31(43)44)36-30(42)19(2)35-27(40)10-11-28(41)46-18-26(39)34(45)15-13-23-22-9-8-20-16-21(37)12-14-32(20,3)29(22)25(38)17-33(23,34)4/h16,19,22-25,29,38,45H,5-15,17-18H2,1-4H3,(H,35,40)(H,36,42)(H,43,44)/t19?,22-,23-,24?,25-,29+,32-,33-,34-/m0/s1
• InChIKey: UPGNPFVWNGZMBG-BBWPSNPQSA-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]hexanoic 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]hexanoic acid

登记号

• PubChem SID: 164266642
• PubChem CID: 16403461

理论计算性质

• Acid pKa: 4.041876
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 0.4104547
• LogD (pH = 7.4): -1.2547905
• Log P: 1.8797764
• 摩尔折射率: 165.7656 cm^3
• 极化性: 65.42296 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds