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

• ChemBase编号: 202858
• 分子式: C25H35NO7
• 平均质量: 461.5479
• 单一同位素质量: 461.24135247
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CNC(CCc1occc1)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(CCc1ccco1)NCC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C23H33NO3.C2H2O4/c1-15-6-4-10-23(3)13-21-18(12-20(15)23)19(22(25)27-21)14-24-16(2)8-9-17-7-5-11-26-17;3-1(4)2(5)6/h5,7,11,16,18-21,24H,1,4,6,8-10,12-14H2,2-3H3;(H,3,4)(H,5,6)/t16?,18-,19?,20+,21-,23-;/m1./s1
• InChIKey: JDRYVDNLESKISQ-XEJMTCDKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258768
• PubChem CID: 52993923

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8385647
• LogD (pH = 7.4): 1.7410362
• Log P: 4.039865
• 摩尔折射率: 105.5331 cm^3
• 极化性: 41.969013 Å^3
• 极化表面积: 51.47 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: Derivatives & analogs of Natural Compounds