A1IWM
Summary
| Name: | Salmochelin S4 |
| Formula: | C42 H47 N3 O25 |
| Formal charge: | 0 |
| Formula weight: | 993.828 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{S},7~{S},11~{S})-7-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-11-[[5-[(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)phenyl]carbonylamino]-2,6,10-tris(oxidanylidene)-1,5,9-trioxacyclododec-3-yl]-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/t18-,19-,20-,24+,25+,29-,30+,31-,32-,33+,34-,35-,36-/m0/s1 |
| InChIKey | InChI | 1.06 | NIGHGCIRXQBJIN-PUIMJEEYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)c2cc(O)c(O)c(c2)C(=O)N[C@H]3COC(=O)[C@H](COC(=O)[C@H](COC3=O)NC(=O)c4cc(cc(O)c4O)[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)c6cccc(O)c6O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)c(O)c(c2)C(=O)N[CH]3COC(=O)[CH](COC(=O)[CH](COC3=O)NC(=O)c4cc(cc(O)c4O)[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)NC(=O)c6cccc(O)c6O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cc(cc(c3O)O)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)c5cc(cc(c5O)O)[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)O)O)C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)c3cc(cc(c3O)O)C4C(C(C(C(O4)CO)O)O)O)NC(=O)c5cc(cc(c5O)O)C6C(C(C(C(O6)CO)O)O)O |
