DH8
Summary
| Name: | (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate |
| Formula: | C27 H34 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 514.567 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC6C7C5C(=C/C)\C(OC1OC(C(O)C(O)C1O)CO)N4C7CC63c2ccccc2NC3C4C5)C |
| InChI | InChI | 1.03 | InChI=1S/C27H34N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-26,28,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | XIMVERLQIHPDQE-LIEAMVCMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C\C=C1/[C@@H]2C[C@H]3[C@H]4Nc5ccccc5[C@]46C[C@@H]([C@H]2[C@H]6OC(C)=O)[N@@]3[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O |
| SMILES | CACTVS | 3.370 | CC=C1[CH]2C[CH]3[CH]4Nc5ccccc5[C]46C[CH]([CH]2[CH]6OC(C)=O)[N]3[CH]1O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C/C=C/1\[C@@H]2C[C@H]3[C@@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5OC(=O)C)[N@]3[C@@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)c7ccccc7N4 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC=C1C2CC3C4C5(CC(C2C5OC(=O)C)N3C1OC6C(C(C(C(O6)CO)O)O)O)c7ccccc7N4 |
