(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-2-yl 4-methylbenzoate

• ChemBase编号: 213204
• 分子式: C47H56N2O13
• 平均质量: 856.95314
• 单一同位素质量: 856.37823986
• 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]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)OC(=O)c1ccc(cc1)C)N(C)C
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)OC(=O)c2ccc(cc2)C)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)N(C)C
• InChI: InChI=1S/C47H56N2O13/c1-22-16-18-30(19-17-22)46(57)61-42-28(7)43-34-32-33(42)39(53)35(36(40(32)54)49(10)11)48-45(56)24(3)15-13-14-23(2)37(51)26(5)38(52)27(6)41(60-29(8)50)25(4)31(58-12)20-21-59-47(9,62-43)44(34)55/h13-21,23,25-27,31,37-38,41,51-52H,1-12H3,(H,48,56)/b14-13+,21-20+,24-15-/t23-,25+,26+,27-,31-,37-,38-,41+,47-/m0/s1
• InChIKey: CHQPDRGLGJNQTJ-ZXWRESOLSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaen-2-yl 4-methylbenzoate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaen-2-yl 4-methylbenzoate

登记号

• PubChem SID: 164269114
• PubChem CID: 16404918

理论计算性质

• Acid pKa: 12.5532465
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 4.876579
• LogD (pH = 7.4): 4.8765764
• Log P: 4.8765793
• 摩尔折射率: 234.2745 cm^3
• 极化性: 88.446335 Å^3
• 极化表面积: 204.3 Å^2
• 可自由旋转的化学键: 7
• 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