(7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32S)-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-1,3,5(30),9,21,23,27-heptaen-13-yl acetate

• ChemBase编号: 195216
• 分子式: C40H49NO12
• 平均质量: 735.81656
• 单一同位素质量: 735.32547601
• SMILES: c12c3c4c(c(c1O[C@@](C2=O)(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)NC(=CC3=O)C4=O)/C)C)C)C)OC(=O)C)C)OC)C)C)O
• 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
• InChI: InChI=1S/C40H49NO12/c1-18-13-12-14-19(2)38(47)41-25-17-26(43)28-29(32(25)45)31(44)21(4)36-30(28)37(46)40(10,53-36)49-16-15-27(48-11)20(3)34(50-24(7)42)23(6)35-22(5)33(18)51-39(8,9)52-35/h12-18,20,22-23,27,33-35,44H,1-11H3,(H,41,47)/b13-12+,16-15+,19-14-/t18-,20+,22-,23+,27-,33-,34+,35-,40-/m0/s1
• InChIKey: FZFTUTOQKMIXAT-RIJXOBGXSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32S)-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-1,3,5(30),9,21,23,27-heptaen-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32S)-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-1,3,5(30),9,21,23,27-heptaen-13-yl acetate

登记号

• PubChem SID: 164251126
• PubChem CID: 16398528

理论计算性质

• Acid pKa: 8.032119
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): 5.08953
• LogD (pH = 7.4): 5.00063
• Log P: 5.090792
• 摩尔折射率: 197.9241 cm^3
• 极化性: 75.27211 Å^3
• 极化表面积: 172.99 Å^2
• 可自由旋转的化学键: 3
• 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