(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 3-fluorobenzoate

• ChemBase编号: 213270
• 分子式: C46H53FN2O13
• 平均质量: 860.9170232
• 单一同位素质量: 860.35316799
• 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)c1cc(F)ccc1)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)c2cccc(c2)F)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/C46H53FN2O13/c1-21-14-12-15-22(2)44(56)48-34-35(49(9)10)39(54)31-32(38(34)53)41(61-45(57)28-16-13-17-29(47)20-28)26(6)42-33(31)43(55)46(8,62-42)59-19-18-30(58-11)23(3)40(60-27(7)50)25(5)37(52)24(4)36(21)51/h12-21,23-25,30,36-37,40,51-52H,1-11H3,(H,48,56)/b14-12+,19-18+,22-15-/t21-,23+,24+,25-,30-,36-,37-,40+,46-/m0/s1
• InChIKey: MASLUCHYFKLFLU-XMNBSPNDSA-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 3-fluorobenzoate
• 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 3-fluorobenzoate

登记号

• PubChem SID: 164269180
• PubChem CID: 16404963

理论计算性质

• Acid pKa: 12.5532465
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 4.5058594
• LogD (pH = 7.4): 4.505857
• Log P: 4.50586
• 摩尔折射率: 229.4497 cm^3
• 极化性: 86.409096 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