VV7
Summary
| Name: | DENDRON-D3 |
| Formula: | C69 H77 N20 O39 |
| Formal charge: | 0 |
| Formula weight: | 1810.46 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C69H100N20O39/c90-10-27-1-28(60(115)70-68(24-121-41-9-89(83-77-41)67-59(114)53(108)47(102)40(16-96)128-67,22-117-17-30-4-84(78-72-30)62-54(109)48(103)42(97)35(11-91)123-62)23-118-18-31-5-85(79-73-31)63-55(110)49(104)43(98)36(12-92)124-63)3-29(2-27)61(116)71-69(122-21-34-8-88(82-76-34)66-58(113)52(107)46(101)39(15-95)127-66,25-119-19-32-6-86(80-74-32)64-56(111)50(105)44(99)37(13-93)125-64)26-120-20-33-7-87(81-75-33)65-57(112)51(106)45(100)38(14-94)126-65/h1-9,35-40,42-59,62-67,90-114H,10-26H2,(H,70,115)(H,71,116)/t35-,36+,37-,38?,39+,40?,42-,43-,44-,45?,46-,47?,48+,49?,50+,51?,52?,53?,54-,55?,56-,57?,58?,59?,62-,63+,64-,65?,66+,67?,68+,69+/m0/s1 |
| InChIKey | InChI | 1.03 | UIPCUAWHWTZJAS-NIRXFCQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O][C][C]1O[C]([C]([O])[C]([O])[C]1[O])n2cc(OC[C@@](COCc3cn(nn3)[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)(COCc5cn(nn5)[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)NC(=O)c7cc(CO)cc(c7)C(=O)N[C@](COCc8cn(nn8)[C]9O[C]([C][O])[C]([O])[C]([O])[C]9[O])(COCc%10cn(nn%10)[C@H]%11O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%11O)OCc%12cn(nn%12)[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@@H]%13O)nn2 |
| SMILES | CACTVS | 3.385 | [O][C][C]1O[C]([C]([O])[C]([O])[C]1[O])n2cc(OC[C](COCc3cn(nn3)[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)(COCc5cn(nn5)[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)NC(=O)c7cc(CO)cc(c7)C(=O)N[C](COCc8cn(nn8)[C]9O[C]([C][O])[C]([O])[C]([O])[C]9[O])(COCc%10cn(nn%10)[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O)OCc%12cn(nn%12)[CH]%13O[CH](CO)[CH](O)[CH](O)[CH]%13O)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1C(=O)N[C@@](COCc2cn(nn2)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)(COCc4cn(nn4)[C]5[C]([C]([C]([C](O5)[C][O])[O])[O])[O])OCc6cn(nn6)[C@H]7C(C(C([C@H](O7)CO)O)O)O)C(=O)NC(COCc8cn(nn8)[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)(COCc1cn(nn1)[C@H]1C(C([C@H]([C@H](O1)CO)O)O)O)COc1[c]n(nn1)[C]1[C]([C]([C]([C](O1)[C][O])[O])[O])[O])CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1C(=O)NC(COCc2cn(nn2)C3C(C(C(C(O3)CO)O)O)O)(COCc4cn(nn4)C5C(C(C(C(O5)CO)O)O)O)COc6[c]n(nn6)[C]7[C]([C]([C]([C](O7)[C][O])[O])[O])[O])C(=O)NC(COCc8cn(nn8)C9C(C(C(C(O9)CO)O)O)O)(COCc1cn(nn1)[C]1[C]([C]([C]([C](O1)[C][O])[O])[O])[O])OCc1cn(nn1)C1C(C(C(C(O1)CO)O)O)O)CO |
