8H5
Summary
| Name: | Verruculogen |
| Formula: | C27 H33 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 511.567 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (9~{R},14~{S},17~{S},23~{R},24~{S})-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-23,24-bis(oxidanyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2,4,6-tetraene-16,22-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 |
| InChIKey | InChI | 1.06 | LRXYHMMJJCTUMY-GWXUGYLUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2c(c1)n3[C@H](OOC(C)(C)C[C@@H]4N5C(=O)[C@@H]6CCCN6C(=O)[C@]5(O)[C@@H](O)c2c34)C=C(C)C |
| SMILES | CACTVS | 3.385 | COc1ccc2c(c1)n3[CH](OOC(C)(C)C[CH]4N5C(=O)[CH]6CCCN6C(=O)[C]5(O)[CH](O)c2c34)C=C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=C[C@@H]1n2c3cc(ccc3c4c2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)OC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CC1n2c3cc(ccc3c4c2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4O)O)OC)C |
