(7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(piperidin-1-yl)-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-butoxybenzoate

• ChemBase编号: 212908
• 分子式: C51H64N2O13
• 平均质量: 913.05946
• 单一同位素质量: 912.44084012
• 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)O)C)OC)C)C)OC(=O)c1ccc(cc1)OCCCC)N1CCCCC1
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)Oc1c(C)c2O[C@]3(C(=O)c2c2c1C(=O)C(=C(C2=O)N1CCCCC1)NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@H](/C=C/O3)OC)C)O)C)O)C)/C)C
• InChI: InChI=1S/C51H64N2O13/c1-10-11-25-63-34-20-18-33(19-21-34)50(61)65-46-32(7)47-38-36-37(46)44(57)39(40(45(36)58)53-23-13-12-14-24-53)52-49(60)28(3)17-15-16-27(2)41(54)30(5)43(56)31(6)42(55)29(4)35(62-9)22-26-64-51(8,66-47)48(38)59/h15-22,26-27,29-31,35,41-43,54-56H,10-14,23-25H2,1-9H3,(H,52,60)/b16-15+,26-22+,28-17-/t27-,29+,30+,31+,35-,41-,42+,43-,51-/m0/s1
• InChIKey: IAVSCKGCLSKJKR-YXEHAAITSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(piperidin-1-yl)-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-butoxybenzoate
• IUPAC传统名: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(piperidin-1-yl)-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-butoxybenzoate

登记号

• PubChem SID: 164268818
• PubChem CID: 16404740

理论计算性质

• Acid pKa: 12.547244
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): 5.9386263
• LogD (pH = 7.4): 5.9386234
• Log P: 5.9386263
• 摩尔折射率: 252.5606 cm^3
• 极化性: 95.66768 Å^3
• 极化表面积: 207.46 Å^2
• 可自由旋转的化学键: 9
• 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