S55
Summary
| Name: | METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE |
| Formula: | C27 H36 N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 532.583 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl (2S,3R,4S)-3-ethyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate |
| OpenEye OEToolkits | 1.5.0 | methyl (4S,5R,6S)-5-ethyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-pyran-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(CC)C2CC5c4nc3ccccc3c4CCN5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H]1[C@H](C[C@@H]2NCCc3c2[nH]c4ccccc34)C(=CO[C@H]1O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)OC |
| SMILES | CACTVS | 3.341 | CC[CH]1[CH](C[CH]2NCCc3c2[nH]c4ccccc34)C(=CO[CH]1O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)C[C@H]3c4c(c5ccccc5[nH]4)CCN3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC3c4c(c5ccccc5[nH]4)CCN3 |
| InChI | InChI | 1.03 | InChI=1S/C27H36N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h4-7,12-13,16,19-20,22-24,26-33H,3,8-11H2,1-2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | HZZMXWZOTXPILK-NTXHKPOFSA-N |
