BKM
Summary
| Name: | (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid |
| Synonyms: | Tautomycetin diacid form |
| Formula: | C33 H52 O11 |
| Formal charge: | 0 |
| Formula weight: | 624.759 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid |
| OpenEye OEToolkits | 2.0.6 | (~{Z})-2-[(1~{R})-3-[(2~{R},3~{S},4~{R},7~{S},8~{S},11~{S},13~{R},16~{E})-17-ethyl-3,7,11,13-tetramethyl-4,8-bis(oxidanyl)-6,15-bis(oxidanylidene)nonadeca-16,18-dien-2-yl]oxy-1-oxidanyl-3-oxidanylidene-propyl]-3-methyl-but-2-enedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=[C@H]C(=[C@H]C(CC(CC(C)CCC(C(C)C(CC(O)C(C)C(C)OC(=O)CC(/C(C(O)=O)=C(/C(=O)O)C)O)=O)O)C)=O)CC |
| InChI | InChI | 1.03 | InChI=1S/C33H52O11/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)44-30(39)17-29(38)31(33(42)43)22(7)32(40)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3,(H,40,41)(H,42,43)/b24-15-,31-22-/t18-,19+,20+,21-,23+,26-,27+,29+/m0/s1 |
| InChIKey | InChI | 1.03 | AQLTUWTUANKXRS-OXKGMMJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(\C=C)=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)\C(C(O)=O)=C(/C)C(O)=O |
| SMILES | CACTVS | 3.385 | CCC(C=C)=CC(=O)C[CH](C)C[CH](C)CC[CH](O)[CH](C)C(=O)C[CH](O)[CH](C)[CH](C)OC(=O)C[CH](O)C(C(O)=O)=C(C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC/C(=C\C(=O)C[C@H](C)C[C@@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H](C)[C@@H](C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)/C(=O)O)O)O)O)/C=C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=CC(=O)CC(C)CC(C)CCC(C(C)C(=O)CC(C(C)C(C)OC(=O)CC(C(=C(C)C(=O)O)C(=O)O)O)O)O)C=C |
