(7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-28-(diethylamino)-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: 195049
• 分子式: C44H58N2O12
• 平均质量: 806.93752
• 单一同位素质量: 806.39897531
• 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)N(CC)CC
• 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)N(CC)CC
• InChI: InChI=1S/C44H58N2O12/c1-14-46(15-2)33-32-35(49)30-29(36(33)50)31-40(24(6)34(30)48)58-44(12,41(31)51)54-20-19-28(53-13)23(5)38(55-27(9)47)26(8)39-25(7)37(56-43(10,11)57-39)21(3)17-16-18-22(4)42(52)45-32/h16-21,23,25-26,28,37-39,48H,14-15H2,1-13H3,(H,45,52)/b17-16+,20-19+,22-18-/t21-,23+,25+,26+,28-,37-,38+,39-,44-/m0/s1
• InChIKey: LJCBEXRXBZFZFS-LEILPPHHSA-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-(diethylamino)-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-(diethylamino)-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: 164250959
• PubChem CID: 16398485

理论计算性质

• Acid pKa: 7.979109
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 5.4627705
• LogD (pH = 7.4): 5.3636274
• Log P: 5.4641976
• 摩尔折射率: 221.1155 cm^3
• 极化性: 83.75621 Å^3
• 极化表面积: 176.23 Å^2
• 可自由旋转的化学键: 6
• 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