[2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(piperazin-1-yliminomethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(piperazin-1-yliminomethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate · CAS 13292-45-0

中文名: 暂无
中文别名: 暂无
英文名: [2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(piperazin-1-yliminomethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
CAS: 13292-45-0
CID: 135416649
IUPAC 名称: [2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(piperazin-1-yliminomethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

名称与编号

中文名: 暂无
中文别名: 暂无
英文名: [2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(piperazin-1-yliminomethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
CAS: 13292-45-0
CID: 135416649
IUPAC 名称: [2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(piperazin-1-yliminomethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

分子属性

分子式: C42H56N4O12
分子量: 808.9 g/mol
精确质量: 808.38947323 Da
单同位素质量: 808.38947323 Da
XLogP: 4.4
极性表面积: 229 Å²
氢键供体: 7
氢键受体: 15
可旋转键: 5
重原子数: 58
净电荷: 0
结构复杂度: 1580

结构标识

InChIKey: FKKVFHDDYXJFFL-UHFFFAOYSA-N
SMILES: CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCNCC5)C
InChI: InChI=1S/C42H56N4O12/c1-20-11-10-12-21(2)41(54)45-32-27(19-44-46-16-14-43-15-17-46)36(51)29-30(37(32)52)35(50)25(6)39-31(29)40(53)42(8,58-39)56-18-13-28(55-9)22(3)38(57-26(7)47)24(5)34(49)23(4)33(20)48/h10-13,18-20,22-24,28,33-34,38,43,48-52H,14-17H2,1-9H3,(H,45,54)