(7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-28-(cyclopropylamino)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl acetate

• ChemBase编号: 195000
• 分子式: C43H54N2O12
• 平均质量: 790.89506
• 单一同位素质量: 790.36767518
• SMILES: C12=C(C(=O)c3c(C1=O)c(c(c1c3C(=O)[C@](O1)(O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@@H]1[C@@H]([C@@H](OC(O1)(C)C)[C@H](/C=C/C=C(\C(=O)N2)/C)C)C)C)OC(=O)C)C)OC)C)C)O)NC1CC1
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@H]2[C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)OC(C)(C)O2)C)C)/C)NC1CC1
• InChI: InChI=1S/C43H54N2O12/c1-19-13-12-14-20(2)41(51)45-32-31(44-26-15-16-26)34(48)28-29(35(32)49)33(47)22(4)39-30(28)40(50)43(10,57-39)53-18-17-27(52-11)21(3)37(54-25(7)46)24(6)38-23(5)36(19)55-42(8,9)56-38/h12-14,17-19,21,23-24,26-27,36-38,44,47H,15-16H2,1-11H3,(H,45,51)/b13-12+,18-17+,20-14-/t19-,21+,23+,24+,27-,36-,37+,38-,43-/m0/s1
• InChIKey: MPGGPTSGIYWEOI-JHOOTERJSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-28-(cyclopropylamino)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.1^4,^7.1^1^5,^1^9.0^5,^3^0]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-28-(cyclopropylamino)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.1^4,^7.1^1^5,^1^9.0^5,^3^0]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl acetate

登记号

• PubChem SID: 164250910
• PubChem CID: 16398469

理论计算性质

• Acid pKa: 7.980049
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 4.8316755
• LogD (pH = 7.4): 4.732722
• Log P: 4.8330984
• 摩尔折射率: 213.5348 cm^3
• 极化性: 81.20495 Å^3
• 极化表面积: 185.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds