Y6Z
Summary
| Name: | Antascomicine B |
| Synonyms: | (1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-Hydroxy-15,23,27-trimethyl-12-{(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]-2-propanyl}-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacosa-16,20-diene-2,3,10,22-tetrone |
| Formula: | C37 H57 N O10 |
| Formal charge: | 0 |
| Formula weight: | 675.849 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},9~{S},12~{S},15~{R},16~{E},20~{E},23~{R},24~{S},27~{R})-15,23,27-trimethyl-1-oxidanyl-12-[(2~{R})-1-[(1~{S},2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)cyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3/b11-7+,13-8+/t22-,23+,24+,25-,26-,27-,29+,30-,31-,32-,33-,37+/m0/s1 |
| InChIKey | InChI | 1.06 | PSAJCYLXNSDJCJ-FALYXAMCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]/1CC[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)[C@@H](C)C(=O)/C=C/CC\C=C/1)[C@H](C)C[C@@H]4CC[C@@H](O)[C@H](O)[C@H]4O |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)[C]3(O)O[CH](CC[CH]3C)[CH](C)C(=O)C=CCCC=C1)[CH](C)C[CH]4CC[CH](O)[CH](O)[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]\1CC[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@@H](CC[C@H](O3)[C@H](C(=O)/C=C/CC/C=C1)C)C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H]([C@H]4O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC(OC(=O)C2CCCCN2C(=O)C(=O)C3(C(CCC(O3)C(C(=O)C=CCCC=C1)C)C)O)C(C)CC4CCC(C(C4O)O)O |
