(1R,4Z,6R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione; 2,3-dihydroxybutanedioic acid

• ChemBase编号: 119567
• 分子式: C22H33NO11
• 平均质量: 487.49752
• 单一同位素质量: 487.20536088
• SMILES: C1(=O)O[C@H]2[C@@H]3N(CC2)CC[C@H]3COC(=O)C([C@@H](C/C/1=C/C)C)(O)C.C(C(C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.C/C=C\1/C[C@@H](C)C(C)(O)C(=O)OC[C@H]2[C@@H]3[C@H](OC1=O)CCN3CC2
• InChI: InChI=1S/C18H27NO5.C4H6O6/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20;5-1(3(7)8)2(6)4(9)10/h4,11,13-15,22H,5-10H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/b12-4-;/t11-,13-,14-,15-,18?;/m1./s1
• InChIKey: AVLNKVCJJSEPHO-GKJOQFISSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4Z,6R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadecane-3,8-dione; 2,3-dihydroxybutanedioic acid
• IUPAC传统名: (.+-.)-tartaric acid; (1R,4Z,6R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadecane-3,8-dione
• 别名: (5R,9aS,9a1R,14aR,Z)-3-ethylidene-6-hydroxy-5,6-dimethyldecahydro-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7(9a1H,13H)-dione 2,3-dihydroxysuccinate

登记号

• PubChem SID: 162107833
• PubChem CID: 51051792

理论计算性质

• Acid pKa: 12.37249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4944031
• LogD (pH = 7.4): 0.103853315
• Log P: 1.7012302
• 摩尔折射率: 88.8428 cm^3
• 极化性: 35.17011 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Tartrate