(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(3-carbamoylpiperidin-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: 196868
• 分子式: C43H55N3O13
• 平均质量: 821.9091
• 单一同位素质量: 821.37348884
• 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)N1CC(C(=O)N)CCC1
• 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)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C43H55N3O13/c1-19-12-10-13-20(2)42(55)45-31-32(46-16-11-14-26(18-46)41(44)54)37(52)28-29(36(31)51)35(50)24(6)39-30(28)40(53)43(8,59-39)57-17-15-27(56-9)21(3)38(58-25(7)47)23(5)34(49)22(4)33(19)48/h10,12-13,15,17,19,21-23,26-27,33-34,38,48-50H,11,14,16,18H2,1-9H3,(H2,44,54)(H,45,55)/b12-10+,17-15+,20-13-/t19-,21+,22+,23-,26?,27-,33-,34-,38+,43-/m0/s1
• InChIKey: YUMLQNUDRZUHQE-SZDZBWGLSA-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-(3-carbamoylpiperidin-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-(3-carbamoylpiperidin-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: 164252778
• PubChem CID: 16398867

理论计算性质

• LogD (pH = 5.5): 2.4688063
• LogD (pH = 7.4): 2.369659
• Log P: 2.4702327
• 摩尔折射率: 219.4614 cm^3
• 极化性: 83.05069 Å^3
• 极化表面积: 241.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 7.979093
• 质子受体: 13
• 质子供体: 5

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds