LMB
Summary
| Name: | Leptomycin B, bound form |
| Formula: | C33 H52 O7 |
| Formal charge: | 0 |
| Formula weight: | 560.762 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid |
| OpenEye OEToolkits | 1.7.6 | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-3,5,7,9,11,15,21-heptamethyl-6,20-bis(oxidanyl)-8-oxidanylidene-tetracosa-2,10,12,16,18-pentaenedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(C)C(O)/C=C/C(=C\C(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=C\C(=O)O)\C)C)C)CC |
| InChI | InChI | 1.03 | InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 |
| InChIKey | InChI | 1.03 | GCBBLAVMGONVHO-XYERBDPFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(/C=C/[C@H](O)[C@@H](C)CCC(O)=O)=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](O)[CH](C)CCC(O)=O)=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]([C@@H](C)CCC(=O)O)O |
| 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=CC(C(C)CCC(=O)O)O |
