LBF
Summary
| Name: | Leptomycin B |
| Formula: | C33 H48 O6 |
| Formal charge: | 0 |
| Formula weight: | 540.731 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid |
| OpenEye OEToolkits | 1.7.6 | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-oxidanyl-8-oxidanylidene-nonadeca-2,10,12,16,18-pentaenoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C(/C)CC(C)C(O)C(C(=O)C(/C=C(/C=C/CC(/C=C(\C=C\C1OC(=O)C=CC1C)CC)C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 |
| InChIKey | InChI | 1.03 | YACHGFWEQXFSBS-XYERBDPFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O |
| SMILES | CACTVS | 3.370 | CCC(C=C[CH]1OC(=O)C=C[CH]1C)=C[CH](C)CC=CC(C)=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)CC(C)=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@H]1[C@H](C=CC(=O)O1)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C |
