NCS
概要
| 表記: | SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]] |
| 組成式: | C35 H36 N O12 |
| 電荷: | 1 |
| 化学式量: | 662.66 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (3S,3aS,5R,9R,9aR)-5-hydroxy-7'-methoxy-5'-methyl-2,2'-dioxo-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-3a,5,9,9a-tetrahydro-2'H-spiro[s-indaceno[2,1-b]furan-3,1'-naphthalen]-9-yl 2,6-dideoxy-2-(methylammonio)-alpha-D-galactopyranoside |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C1OCC(O1)C3(O)c2cc7c(cc2C=C3)C(OC4OC(C(O)C(O)C4[NH2+]C)C)C8OC(=O)C6(c5cc(OC)cc(c5C=CC6=O)C)C78 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[NH2+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@@H]3OC(=O)[C@]4([C@@H]3c5cc6c(C=C[C@]6(O)[C@H]7COC(=O)O7)cc25)C(=O)C=Cc8c(C)cc(OC)cc48 |
| SMILES | CACTVS | 3.341 | C[NH2+][CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH]3OC(=O)[C]4([CH]3c5cc6c(C=C[C]6(O)[CH]7COC(=O)O7)cc25)C(=O)C=Cc8c(C)cc(OC)cc48 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(cc2c1C=CC(=O)[C@]23[C@@H]4c5cc6c(cc5[C@H]([C@@H]4OC3=O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)[NH2+]C)C=C[C@@]6([C@H]8COC(=O)O8)O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(cc2c1C=CC(=O)C23C4c5cc6c(cc5C(C4OC3=O)OC7C(C(C(C(O7)C)O)O)[NH2+]C)C=CC6(C8COC(=O)O8)O)OC |
| InChI | InChI | 1.03 | InChI=1S/C35H35NO12/c1-14-9-17(43-4)11-22-18(14)5-6-23(37)35(22)25-19-12-21-16(7-8-34(21,42)24-13-44-33(41)46-24)10-20(19)29(30(25)48-32(35)40)47-31-26(36-3)28(39)27(38)15(2)45-31/h5-12,15,24-31,36,38-39,42H,13H2,1-4H3/p+1/t15-,24-,25-,26-,27+,28-,29-,30-,31-,34-,35+/m1/s1 |
| InChIKey | InChI | 1.03 | OBDNPHCYNBAIOJ-KDIFMUJMSA-O |
