Inchi | InChI=1S/2C31H41N7O6.C30H39N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21;1-3-19(2)25(27(40)34-22(18-39)16-20-10-6-4-7-11-20)37-28(41)26(23-14-15-33-30(32)35-23)38-31(44)36-24(29(42)43)17-21-12-8-5-9-13-21;1-18(2)24(26(39)33-21(17-38)15-19-9-5-3-6-10-19)36-27(40)25(22-13-14-32-29(31)34-22)37-30(43)35-23(28(41)42)16-20-11-7-4-8-12-20/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44);4-13,18-19,22-26H,3,14-17H2,1-2H3,(H,34,40)(H,37,41)(H,42,43)(H3,32,33,35)(H2,36,38,44);3-12,17-18,21-25H,13-16H2,1-2H3,(H,33,39)(H,36,40)(H,41,42)(H3,31,32,34)(H2,35,37,43)/t22-,23?,24-,25-,26-;19?,22-,23?,24-,25-,26-;21-,22?,23-,24-,25-/m000/s1 |
InChIKey | QJIJPLFVFWXMGK-TVTYOTTNSA-N |
SMILES | CC(C[C@H](NC([C@@H](NC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)C2CCNC(N2)=N)=O)C(N[C@H](C=O)CC3=CC=CC=C3)=O)C.CCC([C@H](NC([C@@H](NC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)C2CCNC(N2)=N)=O)C(N[C@H](C=O)CC3=CC=CC=C3)=O)C.CC([C@H](NC([C@@H](NC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)C2CCNC(N2)=N)=O)C(N[C@H](C=O)CC3=CC=CC=C3)=O)C |
精确分子量 | 593.29600 |
氢键供体数量 | 24 |
氢键受体数量 | 39 |
重原子数量 | 131 |
可旋转化学键数量 | 56 |
密度 | 1.3400 |
熔点 | 276-278℃ |
溶解度 | DMSO: 10 mM Stock solutions stable for months at −20 °C. |
PSA | 201.61000 |
LogP | 2.62450 |
危险品运输编号 | NONH for all modes of transport |
WGK Germany: | 3 |
危险类别码: | 36/37/38 |
安全说明: | S22; S24/25; S36; S26 |
FLUKA BRAND F CODES | 10-21 |
RTECS号 | GC3047700 |
危险品标志: |
Xi ![]() |
储存条件 | 2-8°C |
风险术语 | R36/37/38 |
SMILES
O=C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)N[C@@H](C(O)=O)CC2=CC=CC=C2)[C@@H]3NC(N)=NCC3