OTC
Summary
Name: | OXYTETRACYCLINE |
Formula: | C22 H24 N2 O9 |
Formal charge: | 0 |
Formula weight: | 460.434 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
OpenEye OEToolkits | 1.6.1 | (4S,4aR,5S,5aR,6S,12aS)-4-dimethylamino-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1C(O)C2C(O)(c4cccc(O)c34)C)C(=O)N |
SMILES_CANONICAL | CACTVS | 3.352 | CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C@@]3(C)O |
SMILES | CACTVS | 3.352 | CN(C)[CH]1[CH]2[CH](O)[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C]3(C)O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@@H]31)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O |
SMILES | OpenEye OEToolkits | 1.6.1 | CC1(c2cccc(c2C(=O)C3=C(C4(C(C(C31)O)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 |
InChIKey | InChI | 1.03 | IWVCMVBTMGNXQD-PXOLEDIWSA-N |