(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-[(3-methylphenyl)amino]-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: 195127
• 分子式: C47H56N2O12
• 平均质量: 840.95374
• 单一同位素质量: 840.38332524
• 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)Nc1cc(ccc1)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)Nc1cccc(c1)C
• InChI: InChI=1S/C47H56N2O12/c1-22-15-13-18-30(21-22)48-35-36-39(53)33-32(38(35)52)34-43(26(5)37(33)51)61-47(11,44(34)54)57-20-19-31(56-12)25(4)41(58-29(8)50)28(7)42-27(6)40(59-46(9,10)60-42)23(2)16-14-17-24(3)45(55)49-36/h13-21,23,25,27-28,31,40-42,48,51H,1-12H3,(H,49,55)/b16-14+,20-19+,24-17-/t23-,25+,27+,28+,31-,40-,41+,42-,47-/m0/s1
• InChIKey: QTVVOIBACOUVOE-MYTVEFCISA-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-[(3-methylphenyl)amino]-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-[(3-methylphenyl)amino]-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: 164251037
• PubChem CID: 16398504

理论计算性质

• Acid pKa: 7.9784336
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 6.5184298
• LogD (pH = 7.4): 6.419148
• Log P: 6.519858
• 摩尔折射率: 232.9232 cm^3
• 极化性: 87.72732 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