A1IUR
Summary
| Name: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-1-pyrrolidin-1-yl-propan-1-one |
| Formula: | C31 H53 N O12 |
| Formal charge: | 0 |
| Formula weight: | 631.752 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-1-pyrrolidin-1-yl-propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H53NO12/c1-17-23(34)25(36)26(37)30(40-17)42-19-11-5-6-12-20(19)43-31-27(38)28(24(35)22(16-33)44-31)41-21(15-18-9-3-2-4-10-18)29(39)32-13-7-8-14-32/h17-28,30-31,33-38H,2-16H2,1H3/t17-,19+,20+,21-,22+,23+,24-,25+,26-,27+,28-,30-,31+/m0/s1 |
| InChIKey | InChI | 1.06 | FKNYCAPWLCCZEJ-DLZFMQBYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)N5CCCC5)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](O[CH]2CCCC[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O[CH](CC4CCCCC4)C(=O)N5CCCC5)[CH]3O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CCCC[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)N5CCCC5)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(C(C(O1)OC2CCCCC2OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)N5CCCC5)O)O)O)O |
