(7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(4-methylpiperidin-1-yl)-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: 195078
• 分子式: C46H60N2O12
• 平均质量: 832.9748
• 单一同位素质量: 832.41462537
• 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)N1CCC(CC1)C
• 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)N1CCC(CC1)C
• InChI: InChI=1S/C46H60N2O12/c1-22-16-19-48(20-17-22)35-34-37(51)32-31(38(35)52)33-42(26(5)36(32)50)60-46(11,43(33)53)56-21-18-30(55-12)25(4)40(57-29(8)49)28(7)41-27(6)39(58-45(9,10)59-41)23(2)14-13-15-24(3)44(54)47-34/h13-15,18,21-23,25,27-28,30,39-41,50H,16-17,19-20H2,1-12H3,(H,47,54)/b14-13+,21-18+,24-15-/t23-,25+,27+,28+,30-,39-,40+,41-,46-/m0/s1
• InChIKey: IVLCKPYZTYRXJD-QMPHQFBGSA-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)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(4-methylpiperidin-1-yl)-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)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(4-methylpiperidin-1-yl)-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: 164250988
• PubChem CID: 16398489

理论计算性质

• Acid pKa: 7.9791017
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 5.886541
• LogD (pH = 7.4): 5.787395
• Log P: 5.887967
• 摩尔折射率: 228.3089 cm^3
• 极化性: 86.70631 Å^3
• 极化表面积: 176.23 Å^2
• 可自由旋转的化学键: 4
• 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