S2A
Summary
| Name: | (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALEN]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPYRANOSIDE |
| Synonyms: | SPIROCYCLIC ALKENE |
| Formula: | C33 H33 N O6 |
| Formal charge: | 0 |
| Formula weight: | 539.618 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,3a'S,10'S,10a'R)-7-methoxy-2-oxo-10',10a'-dihydro-2H,3a'H-spiro[naphthalene-1,3'-pentaleno[1,2-b]naphthalen]-10'-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C7C=Cc1ccc(OC)cc1C76C=CC5C(OC2OC(C(O)C(O)C2NC)C)c4cc3ccccc3cc4C56 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@@H]3C=C[C@]4([C@@H]3c5cc6ccccc6cc25)C(=O)C=Cc7ccc(OC)cc47 |
| SMILES | CACTVS | 3.341 | CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH]3C=C[C]4([CH]3c5cc6ccccc6cc25)C(=O)C=Cc7ccc(OC)cc47 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2c3cc4ccccc4cc3[C@@H]5[C@H]2C=C[C@]56c7cc(ccc7C=CC6=O)OC)NC)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(C(C(O1)OC2c3cc4ccccc4cc3C5C2C=CC56c7cc(ccc7C=CC6=O)OC)NC)O)O |
| InChI | InChI | 1.03 | InChI=1S/C33H33NO6/c1-17-29(36)30(37)28(34-2)32(39-17)40-31-22-12-13-33(25-16-21(38-3)10-8-18(25)9-11-26(33)35)27(22)23-14-19-6-4-5-7-20(19)15-24(23)31/h4-17,22,27-32,34,36-37H,1-3H3/t17-,22-,27+,28-,29+,30-,31+,32-,33-/m1/s1 |
| InChIKey | InChI | 1.03 | JDIJVHOCLRRXFM-ILPMIGAWSA-N |
