(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-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: 196200
• 分子式: C50H58N4O12S
• 平均质量: 939.08012
• 单一同位素质量: 938.37719432
• 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)N1CCN(c2nc(cs2)c2ccccc2)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)N1CCN(CC1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C50H58N4O12S/c1-25-14-13-15-26(2)48(62)52-38-39(53-19-21-54(22-20-53)49-51-33(24-67-49)32-16-11-10-12-17-32)44(60)35-36(43(38)59)42(58)30(6)46-37(35)47(61)50(8,66-46)64-23-18-34(63-9)27(3)45(65-31(7)55)29(5)41(57)28(4)40(25)56/h10-18,23-25,27-29,34,40-41,45,56-58H,19-22H2,1-9H3,(H,52,62)/b14-13+,23-18+,26-15-/t25-,27+,28+,29-,34-,40-,41-,45+,50-/m0/s1
• InChIKey: KSDGEPQEFBVELT-KMHDGCPXSA-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)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-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-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-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-13-yl acetate

登记号

• PubChem SID: 164252110
• PubChem CID: 16398735

理论计算性质

• Acid pKa: 7.97907
• 质子受体: 14
• 质子供体: 4
• LogD (pH = 5.5): 6.160911
• LogD (pH = 7.4): 6.061935
• Log P: 6.1625156
• 摩尔折射率: 255.4058 cm^3
• 极化性: 97.51696 Å^3
• 极化表面积: 214.36 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