G34
Summary
| Name: | Retapamulin |
| Formula: | C30 H47 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 517.763 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-4-ethenyl-2,4,7,14-tetramethyl-3-oxidanyl-9-oxidanylidene-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[[(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1CCC52C1C(C)(C(C)CC2)C(OC(=O)CSC4CC3N(C)C(CC3)C4)CC(\C=C)(C)C(O)C5C |
| InChI | InChI | 1.06 | InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 |
| InChIKey | InChI | 1.06 | STZYTFJPGGDRJD-NHUWBDDWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@H]4C[C@@H]5CC[C@H](C4)N5C |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C]23CCC(=O)[CH]2[C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3C)OC(=O)CS[CH]4C[CH]5CC[CH](C4)N5C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CC5CCC(C4)N5C)C |
