9XB
Summary
| Name: | Pamamycin 607 |
| Formula: | C35 H61 N O7 |
| Formal charge: | 0 |
| Formula weight: | 607.861 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{R},2~{S},5~{S},6~{R},7~{S},10~{R},11~{R},14~{S},16~{S})-5-[(1~{R})-1-[(2~{R},5~{S})-5-[(2~{R})-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H61NO7/c1-9-11-25(36(7)8)19-27-13-15-29(39-27)21(3)33-22(4)30-17-18-32(42-30)24(6)34(37)41-26(12-10-2)20-28-14-16-31(40-28)23(5)35(38)43-33/h21-33H,9-20H2,1-8H3/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+/m1/s1 |
| InChIKey | InChI | 1.03 | AHOIPAFUOXGGQB-IKNPUDIKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C)C(=O)O[C@@H]([C@H](C)[C@H]3CC[C@@H](C[C@@H](CCC)N(C)C)O3)[C@H](C)[C@@H]4CC[C@@H](O4)[C@@H](C)C(=O)O1 |
| SMILES | CACTVS | 3.385 | CCC[CH]1C[CH]2CC[CH](O2)[CH](C)C(=O)O[CH]([CH](C)[CH]3CC[CH](C[CH](CCC)N(C)C)O3)[CH](C)[CH]4CC[CH](O4)[CH](C)C(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H]([C@@H]([C@@H]3CC[C@@H](O3)[C@H](C(=O)O1)C)C)[C@H](C)[C@H]4CC[C@H](O4)C[C@@H](CCC)N(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCC1CC2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1)C)C)C(C)C4CCC(O4)CC(CCC)N(C)C)C |
