SCM
Summary
Name: | SPECTINOMYCIN |
Synonyms: | ACTINOSPECTACIN ESPECTINOMICINA; CHX-3101 |
Formula: | C14 H24 N2 O7 |
Formal charge: | 0 |
Formula weight: | 332.35 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C1C2(OC3C(NC)C(O)C(NC)C(O)C3OC2OC(C1)C)O |
SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O |
SMILES | CACTVS | 3.341 | CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3=O)O[CH]2[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O |
InChI | InChI | 1.03 | InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 |
InChIKey | InChI | 1.03 | UNFWWIHTNXNPBV-WXKVUWSESA-N |