(4S)-4-amino-5-{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}-5-oxopentanoic acid hydrochloride

• ChemBase编号: 210080
• 分子式: C26H38ClNO8
• 平均质量: 528.03482
• 单一同位素质量: 527.22859486
• SMILES: [C@]12([C@@](C(=O)COC(=O)[C@H](CCC(=O)O)N)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C.Cl
• Canonical SMILES: OC(=O)CC[C@@H](C(=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)N.Cl
• InChI: InChI=1S/C26H37NO8.ClH/c1-24-9-7-15(28)11-14(24)3-4-16-17-8-10-26(34,25(17,2)12-19(29)22(16)24)20(30)13-35-23(33)18(27)5-6-21(31)32;/h11,16-19,22,29,34H,3-10,12-13,27H2,1-2H3,(H,31,32);1H/t16-,17-,18-,19-,22+,24-,25-,26-;/m0./s1
• InChIKey: DBMHIKSXQAWOIM-WZEHKDLNSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-amino-5-{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}-5-oxopentanoic acid hydrochloride
• IUPAC传统名: (4S)-4-amino-5-{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}-5-oxopentanoic acid hydrochloride

登记号

• PubChem SID: 164265990
• PubChem CID: 52994091

理论计算性质

• Acid pKa: 3.394028
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.2528665
• LogD (pH = 7.4): -1.6158957
• Log P: -1.253452
• 摩尔折射率: 125.1955 cm^3
• 极化性: 49.7555 Å^3
• 极化表面积: 164.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds