(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2,15,17-trihydroxy-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-13-yl acetate

• ChemBase编号: 203654
• 分子式: C48H64N4O13
• 平均质量: 905.04076
• 单一同位素质量: 904.44698813
• 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)O)N1CCC(N2CCCCC2)(C(=O)N)CC1
• 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]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C48H64N4O13/c1-24-14-13-15-25(2)45(60)50-35-36(51-21-17-48(18-22-51,46(49)61)52-19-11-10-12-20-52)41(58)32-33(40(35)57)39(56)29(6)43-34(32)44(59)47(8,65-43)63-23-16-31(62-9)26(3)42(64-30(7)53)28(5)38(55)27(4)37(24)54/h13-16,23-24,26-28,31,37-38,42,54-56H,10-12,17-22H2,1-9H3,(H2,49,61)(H,50,60)/b14-13+,23-16+,25-15-/t24-,26+,27+,28-,31-,37-,38-,42+,47-/m0/s1
• InChIKey: SUKAVJUWFWIQLH-FVYIIOOKSA-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)-26-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2,15,17-trihydroxy-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-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2,15,17-trihydroxy-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-13-yl acetate

登记号

• PubChem SID: 164259564
• PubChem CID: 16400851

理论计算性质

• Acid pKa: 7.9986916
• 质子受体: 14
• 质子供体: 5
• LogD (pH = 5.5): 1.6527361
• LogD (pH = 7.4): 2.6550326
• Log P: 2.6244903
• 摩尔折射率: 244.951 cm^3
• 极化性: 93.0238 Å^3
• 极化表面积: 244.56 Å^2
• 可自由旋转的化学键: 6
• 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