JQV
Summary
| Name: | Mycalolide B |
| Synonyms: | MycB Myc; Myb |
| Formula: | C52 H76 N4 O17 S |
| Formal charge: | 0 |
| Formula weight: | 1061.241 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1E,3R,4R,5S,6R,9S,10S)-4-(acetyloxy)-1-[formyl(methyl)amino]-11-[(10S,11R,14S,16R,20S,21R,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-14-sulfanyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-6-yl (2R)-2,3-dimethoxypropanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c3c1nc(co1)C(C(C(CC(CC(CC(=O)OC(C(C(CC=Cc4nc(c2oc3)co4)OC)C)CC(C(CCC(OC(C(COC)OC)=O)C(C)C(C(C=[C@H]N(C=O)C)C)OC(C)=O)C)OC)O)S)=O)C)OC |
| InChI | InChI | 1.03 | InChI=1S/C52H76N4O17S/c1-29(16-17-42(73-52(62)45(66-11)27-63-8)33(5)48(71-34(6)58)30(2)18-19-56(7)28-57)43(65-10)23-44-32(4)41(64-9)14-13-15-46-53-38(25-68-46)50-55-39(26-70-50)51-54-37(24-69-51)49(67-12)31(3)40(60)22-36(74)20-35(59)21-47(61)72-44/h13,15,18-19,24-26,28-33,35-36,41-45,48-49,59,74H,14,16-17,20-23,27H2,1-12H3/b15-13+,19-18+/t29-,30+,31-,32+,33-,35-,36-,41-,42+,43-,44-,45+,48+,49-/m0/s1 |
| InChIKey | InChI | 1.03 | ISNVVRLBNLYOMT-LPKPTKPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@@H](OC)C(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](S)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O |
| SMILES | CACTVS | 3.385 | COC[CH](OC)C(=O)O[CH](CC[CH](C)[CH](C[CH]1OC(=O)C[CH](O)C[CH](S)CC(=O)[CH](C)[CH](OC)c2coc(n2)c3coc(n3)c4coc(C=CC[CH](OC)[CH]1C)n4)OC)[CH](C)[CH](OC(C)=O)[CH](C)C=CN(C)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@H](C/C=C/c2nc(co2)-c3nc(co3)-c4nc(co4)[C@H]([C@H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1CC([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC(=O)C)OC(=O)[C@@H](COC)OC)OC)O)S)C)OC)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(CC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C(C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)O)S)C)OC)OC |
