(3aR,5S,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](3-hydroxypropyl)amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase编号: 203411
• 分子式: C29H41NO9
• 平均质量: 547.63714
• 单一同位素质量: 547.2781319
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1cc(c(cc1)OC)OC)CCCO.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OCCCN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H39NO5.C2H2O4/c1-18-7-5-10-27(2)15-25-20(14-22(18)27)21(26(30)33-25)17-28(11-6-12-29)16-19-8-9-23(31-3)24(13-19)32-4;3-1(4)2(5)6/h8-9,13-14,18,20-21,25,29H,5-7,10-12,15-17H2,1-4H3;(H,3,4)(H,5,6)/t18-,20+,21?,25+,27+;/m0./s1
• InChIKey: OWEWIYSAOBBDCQ-LGUQUWRHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](3-hydroxypropyl)amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC传统名: (3aR,5S,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](3-hydroxypropyl)amino}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

登记号

• PubChem SID: 164259321
• PubChem CID: 52993942

理论计算性质

• Acid pKa: 15.933355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16487266
• LogD (pH = 7.4): 1.7586933
• Log P: 3.3653507
• 摩尔折射率: 129.6647 cm^3
• 极化性: 50.835014 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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