(10S,12R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7,9(14),15,18-hexaene-6,17-dione

• ChemBase编号: 128254
• 分子式: C28H31NO10
• 平均质量: 541.54644
• 单一同位素质量: 541.1947962
• SMILES: C[C@@]1(C[C@@H](c2c(C1)cc1c(c2O)C(=O)c2c(cc3c(c2C1=O)OC1[C@H]([C@@H]([C@H](C3(O1)C)O)N(C)C)O)O)OC)O
• Canonical SMILES: CO[C@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2OC2OC1(C)[C@@H]([C@H]([C@@H]2O)N(C)C)O
• InChI: InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19-,23-,25+,26?,27+,28?/m0/s1
• InChIKey: LWYJUZBXGAFFLP-FEMZJCMLSA-N

名称和登记号

名称

• IUPAC标准名: (10S,12R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.0^2,^1^9.0^5,^1^8.0^7,^1^6.0^9,^1^4]pentacosa-2,4,7,9(14),15,18-hexaene-6,17-dione
• IUPAC传统名: (10S,12R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.0^2,^1^9.0^5,^1^8.0^7,^1^6.0^9,^1^4]pentacosa-2,4,7,9(14),15,18-hexaene-6,17-dione
• 别名: 7-O-Methylnogarol; Menogaril

登记号

• CAS号: 71628-96-1
• PubChem SID: 162222563
• PubChem CID: 320697
• CHEMBL: 1234391
• 美国药典/FDA物质标识码: 8JSV4O30HQ
• 维基百科标题: Menogaril

理论计算性质

• Acid pKa: 8.898175
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): 0.864079
• LogD (pH = 7.4): 2.0509417
• Log P: 2.1562283
• 摩尔折射率: 137.8784 cm^3
• 极化性: 53.59715 Å^3
• 极化表面积: 166.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false