(3aR,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl](methyl)amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase编号: 211397
• 分子式: C26H37NO7
• 平均质量: 475.57448
• 单一同位素质量: 475.25700253
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN(C(CCc1occc1)C)C.C(=O)(C(=O)O)O
• Canonical SMILES: CN(C(CCc1ccco1)C)CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C.OC(=O)C(=O)O
• InChI: InChI=1S/C24H35NO3.C2H2O4/c1-16-7-5-11-24(3)14-22-19(13-21(16)24)20(23(26)28-22)15-25(4)17(2)9-10-18-8-6-12-27-18;3-1(4)2(5)6/h6,8,12,17,19-22H,1,5,7,9-11,13-15H2,2-4H3;(H,3,4)(H,5,6)/t17?,19-,20?,21?,22-,24-;/m1./s1
• InChIKey: GUFRGPJUTLRVSW-PHNSQFQKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl](methyl)amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC传统名: (3aR,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl](methyl)amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one; oxalic acid

登记号

• PubChem SID: 164267307
• PubChem CID: 44667843

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9844196
• LogD (pH = 7.4): 2.046406
• Log P: 4.422913
• 摩尔折射率: 110.8278 cm^3
• 极化性: 43.811367 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Rare Derivatives of Natural Compounds