70B
Summary
| Name: | Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide |
| Formula: | C28 H36 N2 O12 S |
| Formal charge: | 0 |
| Formula weight: | 624.657 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside |
| OpenEye OEToolkits | 1.9.2 | N-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(3-methoxyphenyl)carbonylamino]-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]-3-methoxy-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cccc(OC)c1)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3cccc(OC)c3)C4O)CO |
| InChI | InChI | 1.03 | InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1 |
| InChIKey | InChI | 1.03 | QBKIEMZLDPHISU-CWKIZLMASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1)C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O |
| SMILES | CACTVS | 3.385 | COc1cccc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH](S[CH]3O[CH](CO)[CH](O)[CH](NC(=O)c4cccc(OC)c4)[CH]3O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1cccc(c1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)NC(=O)c4cccc(c4)OC)O)CO)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | COc1cccc(c1)C(=O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(=O)c4cccc(c4)OC)O)CO)O |
